N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine

C45H35N3S2 — CID 152825052

IUPACN-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine
SMILESCC1C=C(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C=CC1
InChIInChI=1S/C45H35N3S2/c1-32-14-13-21-36(30-32)47(37-24-25-41-39(31-37)38-22-11-12-23-40(38)48(41)35-19-9-4-10-20-35)45-29-27-43(50-45)42-26-28-44(49-42)46(33-15-5-2-6-16-33)34-17-7-3-8-18-34/h2-13,15-32H,14H2,1H3
InChIKeySUXYGTMSEDIWFM-UHFFFAOYSA-N
MW681.93 g/mol
LogP13.66
Rot. Bonds8

About N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine

N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine (PubChem CID 152825052) has the molecular formula C45H35N3S2 and a molecular weight of 681.93 g/mol. Its IUPAC name is N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine.

Molecular Properties

Compound NameN-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine
PubChem CID152825052
Molecular FormulaC45H35N3S2
Molecular Weight681.93 g/mol
Exact Mass681.23
IUPAC NameN-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine
SMILESCC1C=C(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C=CC1
InChIInChI=1S/C45H35N3S2/c1-32-14-13-21-36(30-32)47(37-24-25-41-39(31-37)38-22-11-12-23-40(38)48(41)35-19-9-4-10-20-35)45-29-27-43(50-45)42-26-28-44(49-42)46(33-15-5-2-6-16-33)34-17-7-3-8-18-34/h2-13,15-32H,14H2,1H3
InChIKeySUXYGTMSEDIWFM-UHFFFAOYSA-N
XLogP13.66
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.93
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine
CID 163478963
1-N-(5-methyl-9-phenyl-5,6-dihydrocarbazol-3-yl)-1-N,4-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 91287445
N-[4-[4-[[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 163878672
N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N,9-diphenylcarbazol-3-amine
CID 163884371
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
2-N,5-N,5-N-triphenyl-2-N-(9-phenylcarbazol-3-yl)-1,3-thiazole-2,5-diamine
CID 59844176
N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 145232530
9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
CID 163446293
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472

Frequently Asked Questions

What is the IUPAC name of N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine?
The IUPAC name of N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine (CID 152825052) is N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine.
What is the SMILES notation for N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine?
The canonical SMILES for N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine is CC1C=C(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C=CC1.
What is the InChIKey of N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine?
The InChIKey is SUXYGTMSEDIWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3S2/c1-32-14-13-21-36(30-32)47(37-24-25-41-39(31-37)38-22-11-12-23-40(38)48(41)35-19-9-4-10-20-35)45-29-27-43(50-45)42-26-28-44(49-42)46(33-15-5-2-6-16-33)34-17-7-3-8-18-34/h2-13,15-32H,14H2,1H3.
What are the key properties of N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine?
N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine has a molecular weight of 681.93 g/mol, XLogP of 13.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine is sourced from PubChem (CID 152825052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).