15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene

C49H33N3S — CID 118602162

IUPAC15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccc(-c6cccc(-c7ccccc7)c6)cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C49H33N3S/c1-49(2)40-22-11-9-20-37(40)46-43(49)39-27-26-36-35-25-24-34(33-19-13-18-32(28-33)30-14-5-3-6-15-30)29-42(35)52(45(36)47(39)53-46)48-50-41-23-12-10-21-38(41)44(51-48)31-16-7-4-8-17-31/h3-29H,1-2H3
InChIKeyGVCZLARKFCELOV-UHFFFAOYSA-N
MW695.89 g/mol
LogP13.25
Rot. Bonds4

About 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene

15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene (PubChem CID 118602162) has the molecular formula C49H33N3S and a molecular weight of 695.89 g/mol. Its IUPAC name is 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
PubChem CID118602162
Molecular FormulaC49H33N3S
Molecular Weight695.89 g/mol
Exact Mass695.24
IUPAC Name15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2sc3c(ccc4c5ccc(-c6cccc(-c7ccccc7)c6)cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C49H33N3S/c1-49(2)40-22-11-9-20-37(40)46-43(49)39-27-26-36-35-25-24-34(33-19-13-18-32(28-33)30-14-5-3-6-15-30)29-42(35)52(45(36)47(39)53-46)48-50-41-23-12-10-21-38(41)44(51-48)31-16-7-4-8-17-31/h3-29H,1-2H3
InChIKeyGVCZLARKFCELOV-UHFFFAOYSA-N
XLogP13.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
CID 158952711
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[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;15,15-dimethyl-3-quinazolin-2-yl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 165073368
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[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 118602265
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
21,21-dimethyl-3-(6-naphthalen-1-yl-4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[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 118602246
6-carbazol-9-yl-1-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 163594823
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512
1-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568439
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602098
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The IUPAC name of 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene (CID 118602162) is 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene.
What is the SMILES notation for 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The canonical SMILES for 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2sc3c(ccc4c5ccc(-c6cccc(-c7ccccc7)c6)cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.
What is the InChIKey of 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The InChIKey is GVCZLARKFCELOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S/c1-49(2)40-22-11-9-20-37(40)46-43(49)39-27-26-36-35-25-24-34(33-19-13-18-32(28-33)30-14-5-3-6-15-30)29-42(35)52(45(36)47(39)53-46)48-50-41-23-12-10-21-38(41)44(51-48)31-16-7-4-8-17-31/h3-29H,1-2H3.
What are the key properties of 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene has a molecular weight of 695.89 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).