29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C167H106N12S4 — CID 159822638

IUPAC29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCc1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.[2H]c1cc([2H])c(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)cc1.[2H]c1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12
InChIInChI=1S/2C43H29N3S.C41H25N3S.C40H23N3S/c2*1-43(2)33-25-24-26-14-6-7-17-28(26)37(33)38-30-19-9-8-18-29(30)36-32-21-11-13-23-35(32)47-41(36)40(38)46(43)42-44-34-22-12-10-20-31(34)39(45-42)27-15-4-3-5-16-27;1-24-12-11-20-31-37(24)42-41(43-38(31)26-14-3-2-4-15-26)44-32-23-22-25-13-5-6-16-27(25)35(32)36-29-18-8-7-17-28(29)34-30-19-9-10-21-33(30)45-40(34)39(36)44;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-23-22-24-12-4-5-15-26(24)35(32)36-28-17-7-6-16-27(28)34-30-19-9-11-21-33(30)44-39(34)38(36)43/h2*3-25H,1-2H3;2-23H,1H3;1-23H/i3D,15D,16D;3D;;20D
InChIKeyNMLALRQRYJPPRK-HSQCBCOYSA-N
MW2414.07 g/mol
LogP46.49
Rot. Bonds8

About 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 159822638) has the molecular formula C167H106N12S4 and a molecular weight of 2414.07 g/mol. Its IUPAC name is 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID159822638
Molecular FormulaC167H106N12S4
Molecular Weight2414.07 g/mol
Exact Mass2411.79
IUPAC Name29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCc1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.[2H]c1cc([2H])c(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)cc1.[2H]c1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12
InChIInChI=1S/2C43H29N3S.C41H25N3S.C40H23N3S/c2*1-43(2)33-25-24-26-14-6-7-17-28(26)37(33)38-30-19-9-8-18-29(30)36-32-21-11-13-23-35(32)47-41(36)40(38)46(43)42-44-34-22-12-10-20-31(34)39(45-42)27-15-4-3-5-16-27;1-24-12-11-20-31-37(24)42-41(43-38(31)26-14-3-2-4-15-26)44-32-23-22-25-13-5-6-16-27(25)35(32)36-29-18-8-7-17-28(29)34-30-19-9-10-21-33(30)45-40(34)39(36)44;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-23-22-24-12-4-5-15-26(24)35(32)36-28-17-7-6-16-27(28)34-30-19-9-11-21-33(30)44-39(34)38(36)43/h2*3-25H,1-2H3;2-23H,1H3;1-23H/i3D,15D,16D;3D;;20D
InChIKeyNMLALRQRYJPPRK-HSQCBCOYSA-N
XLogP46.49
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002414.07
LogP ≤ 546.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631563
28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 158191493
12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631752
7-deuterio-28-(4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631812
28-(deuteriomethyl)-28-methyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631588
14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631689
26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631756
methane;24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157091549
27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602324
3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361309
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122523947

Frequently Asked Questions

What is the IUPAC name of 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 159822638) is 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is Cc1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.[2H]c1cc([2H])c(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3c4c(c5ccccc5c5c4sc4ccccc45)-c4c(ccc5ccccc45)C3(C)C)nc3ccccc23)cc1.[2H]c1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.
What is the InChIKey of 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is NMLALRQRYJPPRK-HSQCBCOYSA-N. The full InChI is InChI=1S/2C43H29N3S.C41H25N3S.C40H23N3S/c2*1-43(2)33-25-24-26-14-6-7-17-28(26)37(33)38-30-19-9-8-18-29(30)36-32-21-11-13-23-35(32)47-41(36)40(38)46(43)42-44-34-22-12-10-20-31(34)39(45-42)27-15-4-3-5-16-27;1-24-12-11-20-31-37(24)42-41(43-38(31)26-14-3-2-4-15-26)44-32-23-22-25-13-5-6-16-27(25)35(32)36-29-18-8-7-17-28(29)34-30-19-9-10-21-33(30)45-40(34)39(36)44;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-23-22-24-12-4-5-15-26(24)35(32)36-28-17-7-6-16-27(28)34-30-19-9-11-21-33(30)44-39(34)38(36)43/h2*3-25H,1-2H3;2-23H,1H3;1-23H/i3D,15D,16D;3D;;20D.
What are the key properties of 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2414.07 g/mol, XLogP of 46.49, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[4-(4-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 159822638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).