5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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

C44H26N4S — CID 118602345

IUPAC5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-28(15-4-1)40-31-19-9-11-21-35(31)45-44(46-40)48-37-26-23-27-13-7-8-18-30(27)38(37)33-24-25-34-39-32-20-10-12-22-36(32)47(29-16-5-2-6-17-29)43(39)49-42(34)41(33)48/h1-26H
InChIKeyGVTJDLIWZUTGPC-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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

5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 (PubChem CID 118602345) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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.

Molecular Properties

Compound Name5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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
PubChem CID118602345
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-28(15-4-1)40-31-19-9-11-21-35(31)45-44(46-40)48-37-26-23-27-13-7-8-18-30(27)38(37)33-24-25-34-39-32-20-10-12-22-36(32)47(29-16-5-2-6-17-29)43(39)49-42(34)41(33)48/h1-26H
InChIKeyGVTJDLIWZUTGPC-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 with MolForge

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Related Compounds

3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[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 129149703
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
7,21-diphenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,14(22),15,17,19-decaene;7-naphthalen-1-yl-21-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,14(22),15,17,19-decaene;25-phenyl-3-(4-phenylquinazolin-2-yl)-27-thia-3,25-diazaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.019,24]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23-dodecaene;13-phenyl-18-(4-phenylquinazolin-2-yl)-15-thia-13,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),7,9,11,20,22,24,26,28,30,32,34-hexadecaene
CID 160719137
14-(9-phenylcarbazol-2-yl)-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 134552537
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
9-phenyl-18-(4-phenylquinazolin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672648
7-[4-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]quinazolin-2-yl]benzo[c]carbazole
CID 71109055
5-[4-(2-benzo[c]carbazol-7-ylquinazolin-4-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 71109304
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602452
18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 129141868
22-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597887
9-(2-benzo[c]carbazol-7-ylquinazolin-4-yl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 71109053

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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?
The IUPAC name of 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 118602345) is 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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.
What is the SMILES notation for 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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?
The canonical SMILES for 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1.
What is the InChIKey of 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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?
The InChIKey is GVTJDLIWZUTGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-14-28(15-4-1)40-31-19-9-11-21-35(31)45-44(46-40)48-37-26-23-27-13-7-8-18-30(27)38(37)33-24-25-34-39-32-20-10-12-22-36(32)47(29-16-5-2-6-17-29)43(39)49-42(34)41(33)48/h1-26H.
What are the key properties of 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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?
5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[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 is sourced from PubChem (CID 118602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).