6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole

C50H38N2S — CID 118227851

IUPAC6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccc(-c2ccc4c(c2)c2c5ccccc5sc2n4-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C50H38N2S/c1-49(2)39-21-13-11-19-35(39)37-29-42-45(30-40(37)49)51(33-15-7-5-8-16-33)44-26-24-32(28-41(44)50(42,3)4)31-23-25-43-38(27-31)47-36-20-12-14-22-46(36)53-48(47)52(43)34-17-9-6-10-18-34/h5-30H,1-4H3
InChIKeyREJQRNBRTSWTBP-UHFFFAOYSA-N
MW698.94 g/mol
LogP14.08
Rot. Bonds3

About 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole

6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole (PubChem CID 118227851) has the molecular formula C50H38N2S and a molecular weight of 698.94 g/mol. Its IUPAC name is 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
PubChem CID118227851
Molecular FormulaC50H38N2S
Molecular Weight698.94 g/mol
Exact Mass698.28
IUPAC Name6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccc(-c2ccc4c(c2)c2c5ccccc5sc2n4-c2ccccc2)cc1C3(C)C
InChIInChI=1S/C50H38N2S/c1-49(2)39-21-13-11-19-35(39)37-29-42-45(30-40(37)49)51(33-15-7-5-8-16-33)44-26-24-32(28-41(44)50(42,3)4)31-23-25-43-38(27-31)47-36-20-12-14-22-46(36)53-48(47)52(43)34-17-9-6-10-18-34/h5-30H,1-4H3
InChIKeyREJQRNBRTSWTBP-UHFFFAOYSA-N
XLogP14.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118346997
14-(4-fluorophenyl)-10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227839
18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227840
2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
10,10,21,21-tetramethyl-14-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130450658
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
CID 70936103
9,9-dimethyl-N-[3-(6-phenyl-[1]benzothiolo[2,3-b]indol-8-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90267789
2-(9,9-dimethylfluoren-3-yl)-5,6-diphenylindolo[2,3-b]indole;2-(9,9-dimethylfluoren-3-yl)-6-methyl-5-phenylindolo[2,3-b]indole;9-(9,9-dimethylfluoren-3-yl)-6-phenyl-[1]benzofuro[2,3-b]indole;9-(9,9-dimethylfluoren-3-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 158985583
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole (CID 118227851) is 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccc(-c2ccc4c(c2)c2c5ccccc5sc2n4-c2ccccc2)cc1C3(C)C.
What is the InChIKey of 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole?
The InChIKey is REJQRNBRTSWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2S/c1-49(2)39-21-13-11-19-35(39)37-29-42-45(30-40(37)49)51(33-15-7-5-8-16-33)44-26-24-32(28-41(44)50(42,3)4)31-23-25-43-38(27-31)47-36-20-12-14-22-46(36)53-48(47)52(43)34-17-9-6-10-18-34/h5-30H,1-4H3.
What are the key properties of 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole?
6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole has a molecular weight of 698.94 g/mol, XLogP of 14.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 118227851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).