N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine

C41H34N2S — CID 144579289

IUPACN-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine
SMILESC=Cc1sc2c(N(C3=CC=C(n4c5c(c6ccccc64)CCC=C5)CC3)c3cccc(-c4ccccc4)c3)cccc2c1C
InChIInChI=1S/C41H34N2S/c1-3-40-28(2)34-19-12-22-39(41(34)44-40)42(33-16-11-15-30(27-33)29-13-5-4-6-14-29)31-23-25-32(26-24-31)43-37-20-9-7-17-35(37)36-18-8-10-21-38(36)43/h3-7,9-17,19-23,25,27H,1,8,18,24,26H2,2H3
InChIKeyZCSLDXOLPCGPTF-UHFFFAOYSA-N
MW586.80 g/mol
LogP11.79
Rot. Bonds6

About N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine

N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine (PubChem CID 144579289) has the molecular formula C41H34N2S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound NameN-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine
PubChem CID144579289
Molecular FormulaC41H34N2S
Molecular Weight586.80 g/mol
Exact Mass586.24
IUPAC NameN-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine
SMILESC=Cc1sc2c(N(C3=CC=C(n4c5c(c6ccccc64)CCC=C5)CC3)c3cccc(-c4ccccc4)c3)cccc2c1C
InChIInChI=1S/C41H34N2S/c1-3-40-28(2)34-19-12-22-39(41(34)44-40)42(33-16-11-15-30(27-33)29-13-5-4-6-14-29)31-23-25-32(26-24-31)43-37-20-9-7-17-35(37)36-18-8-10-21-38(36)43/h3-7,9-17,19-23,25,27H,1,8,18,24,26H2,2H3
InChIKeyZCSLDXOLPCGPTF-UHFFFAOYSA-N
XLogP11.79
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 170245027
9,9-dimethyl-N-[4-(9-phenyl-5,6-dihydrocarbazol-3-yl)phenyl]-N-(3-phenylphenyl)-1,9a-dihydrofluoren-2-amine
CID 167280862
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
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylphenyl]-N-phenylnaphthalen-2-amine
CID 71024477
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 89302416
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129311526
9-[4-[4-(3,4-dihydrocarbazol-9-yl)-2-methylcyclohexa-1,3-dien-1-yl]-3-methylphenyl]carbazole
CID 146232531
N-(2-methylphenyl)-N-phenyl-9-(3-phenylphenyl)carbazol-2-amine;12-methyl-5-phenyl-1,2,10,11-tetrahydroindolo[3,2-c]carbazole
CID 142356568
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine?
The IUPAC name of N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine (CID 144579289) is N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine.
What is the SMILES notation for N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine?
The canonical SMILES for N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine is C=Cc1sc2c(N(C3=CC=C(n4c5c(c6ccccc64)CCC=C5)CC3)c3cccc(-c4ccccc4)c3)cccc2c1C.
What is the InChIKey of N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine?
The InChIKey is ZCSLDXOLPCGPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2S/c1-3-40-28(2)34-19-12-22-39(41(34)44-40)42(33-16-11-15-30(27-33)29-13-5-4-6-14-29)31-23-25-32(26-24-31)43-37-20-9-7-17-35(37)36-18-8-10-21-38(36)43/h3-7,9-17,19-23,25,27H,1,8,18,24,26H2,2H3.
What are the key properties of N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine?
N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine has a molecular weight of 586.80 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-2-ethenyl-3-methyl-N-(3-phenylphenyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 144579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).