2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine

C46H42N4S — CID 129022025

IUPAC2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine
SMILESNc1c(CNCn2c3c(c4ccc(C5CCc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)C5)cc42)CCC=C3)sc2c1C=CCC2
InChIInChI=1S/C46H42N4S/c47-46-38-17-6-9-20-44(38)51-45(46)28-48-29-49-40-18-7-4-15-35(40)37-23-21-33(27-43(37)49)32-22-24-42-39(26-32)36-16-5-8-19-41(36)50(42)34-14-10-13-31(25-34)30-11-2-1-3-12-30/h1-3,5-8,10-14,16-19,21,23,25,27,32,48H,4,9,15,20,22,24,26,28-29,47H2
InChIKeyDYMGFIGSFHZQAQ-UHFFFAOYSA-N
MW682.94 g/mol
LogP10.83
Rot. Bonds7

About 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine

2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine (PubChem CID 129022025) has the molecular formula C46H42N4S and a molecular weight of 682.94 g/mol. Its IUPAC name is 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine
PubChem CID129022025
Molecular FormulaC46H42N4S
Molecular Weight682.94 g/mol
Exact Mass682.31
IUPAC Name2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine
SMILESNc1c(CNCn2c3c(c4ccc(C5CCc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)C5)cc42)CCC=C3)sc2c1C=CCC2
InChIInChI=1S/C46H42N4S/c47-46-38-17-6-9-20-44(38)51-45(46)28-48-29-49-40-18-7-4-15-35(40)37-23-21-33(27-43(37)49)32-22-24-42-39(26-32)36-16-5-8-19-41(36)50(42)34-14-10-13-31(25-34)30-11-2-1-3-12-30/h1-3,5-8,10-14,16-19,21,23,25,27,32,48H,4,9,15,20,22,24,26,28-29,47H2
InChIKeyDYMGFIGSFHZQAQ-UHFFFAOYSA-N
XLogP10.83
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine with MolForge

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Related Compounds

N-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenylaniline
CID 146356785
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
9-[3-(1,3,5-triazin-2-yl)phenyl]-3,4-dihydrocarbazole
CID 175358566
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
9-ethyl-3,6-bis(9-ethylcarbazol-3-yl)carbazole;3-(9-ethylcarbazol-3-yl)-9-[4-[4-[3-(9-ethyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-(9-ethylcarbazol-3-yl)-6-[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 157190296
9-[3-[3-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 174291367
9-(3-cyclohex-2-en-1-yl-5-phenylphenyl)-3-(9-dibenzofuran-2-yl-1,2,3,4-tetrahydrocarbazol-3-yl)carbazole
CID 146266677

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine (CID 129022025) is 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine is Nc1c(CNCn2c3c(c4ccc(C5CCc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)C5)cc42)CCC=C3)sc2c1C=CCC2.
What is the InChIKey of 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine?
The InChIKey is DYMGFIGSFHZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4S/c47-46-38-17-6-9-20-44(38)51-45(46)28-48-29-49-40-18-7-4-15-35(40)37-23-21-33(27-43(37)49)32-22-24-42-39(26-32)36-16-5-8-19-41(36)50(42)34-14-10-13-31(25-34)30-11-2-1-3-12-30/h1-3,5-8,10-14,16-19,21,23,25,27,32,48H,4,9,15,20,22,24,26,28-29,47H2.
What are the key properties of 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine?
2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine has a molecular weight of 682.94 g/mol, XLogP of 10.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 129022025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).