N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline

C55H44N2 — CID 145276945

IUPACN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2cc4c(C)c(-c5ccccc5C)ccc4cc2n3-c2ccccc2)c1
InChIInChI=1S/C55H44N2/c1-5-16-45(17-6-2)56(47-30-26-41(27-31-47)40-19-9-7-10-20-40)48-24-15-21-42(34-48)43-29-33-54-52(35-43)53-37-51-39(4)50(49-25-14-13-18-38(49)3)32-28-44(51)36-55(53)57(54)46-22-11-8-12-23-46/h5-37H,1H2,2-4H3/b17-6-,45-16+
InChIKeyFTRARAIUTXWUTE-NBDQKQJHSA-N
MW732.97 g/mol
LogP15.34
Rot. Bonds9

About N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline

N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline (PubChem CID 145276945) has the molecular formula C55H44N2 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline
PubChem CID145276945
Molecular FormulaC55H44N2
Molecular Weight732.97 g/mol
Exact Mass732.35
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2cc4c(C)c(-c5ccccc5C)ccc4cc2n3-c2ccccc2)c1
InChIInChI=1S/C55H44N2/c1-5-16-45(17-6-2)56(47-30-26-41(27-31-47)40-19-9-7-10-20-40)48-24-15-21-42(34-48)43-29-33-54-52(35-43)53-37-51-39(4)50(49-25-14-13-18-38(49)3)32-28-44(51)36-55(53)57(54)46-22-11-8-12-23-46/h5-37H,1H2,2-4H3/b17-6-,45-16+
InChIKeyFTRARAIUTXWUTE-NBDQKQJHSA-N
XLogP15.34
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-dimethyl-16-phenyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)-N,N-bis(4-phenylphenyl)aniline
CID 140905740
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
N-[4-[3-[3-methyl-2-(2-methylphenyl)-7-phenylbenzo[c]carbazol-10-yl]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 145276983
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
N-(9,9-dimethylfluoren-2-yl)-3,3-dimethyl-16-phenyl-N-(3-phenylphenyl)-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-amine
CID 140905623
6-(9,9-dimethylfluoren-2-yl)-N,9-diphenyl-N-[(3E,5E)-6-(10-phenylanthracen-9-yl)hepta-1,3,5-trien-3-yl]carbazol-3-amine
CID 89374077
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
ethane;9-methyl-N-[3-methyl-4-(2-methylphenyl)phenyl]-10-(2-methylphenyl)-N,5-diphenylbenzo[b]carbazol-2-amine
CID 145276852
N-[3-(4-carbazol-9-ylphenyl)phenyl]-3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)aniline;1-methylnaphthalene
CID 145407645
N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline
CID 140711456
6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-9-phenyl-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 118187193

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline (CID 145276945) is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline is C=C/C=C(\C=C/C)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2cc4c(C)c(-c5ccccc5C)ccc4cc2n3-c2ccccc2)c1.
What is the InChIKey of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline?
The InChIKey is FTRARAIUTXWUTE-NBDQKQJHSA-N. The full InChI is InChI=1S/C55H44N2/c1-5-16-45(17-6-2)56(47-30-26-41(27-31-47)40-19-9-7-10-20-40)48-24-15-21-42(34-48)43-29-33-54-52(35-43)53-37-51-39(4)50(49-25-14-13-18-38(49)3)32-28-44(51)36-55(53)57(54)46-22-11-8-12-23-46/h5-37H,1H2,2-4H3/b17-6-,45-16+.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline?
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline has a molecular weight of 732.97 g/mol, XLogP of 15.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145276945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).