1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine

C37H30N4 — CID 144646005

IUPAC1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine
SMILESC=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C37H30N4/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29/h3-24,39H,1,38H2,2H3/b28-4+
InChIKeyFEPKOYMUXVIFTJ-KLCRIKRISA-N
MW530.68 g/mol
LogP9.78
Rot. Bonds6

About 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine

1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine (PubChem CID 144646005) has the molecular formula C37H30N4 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine.

Molecular Properties

Compound Name1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine
PubChem CID144646005
Molecular FormulaC37H30N4
Molecular Weight530.68 g/mol
Exact Mass530.25
IUPAC Name1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine
SMILESC=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C37H30N4/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29/h3-24,39H,1,38H2,2H3/b28-4+
InChIKeyFEPKOYMUXVIFTJ-KLCRIKRISA-N
XLogP9.78
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
CID 144646004
4-[6-(4-ethenylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 155015689
6,9-bis(4-ethenylphenyl)-N-phenylcarbazol-3-amine
CID 166764079
12-(3,5-diphenylphenyl)-3,11-diphenylindolo[2,3-a]carbazole
CID 118318986
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
1-N-benzyl-1-N,3,7,10-tetraphenylpyrrolo[3,2-a]carbazole-1,2-diamine
CID 144645891
12-(2,6-diphenyl-4-pyridinyl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 58142311
3,8,11-triphenyl-12-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164799955
4-(4-ethenylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 177116992
20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 144605810
11-[(3E)-penta-1,3-dien-3-yl]-5-phenylindolo[3,2-b]carbazole
CID 126538258
N-phenyl-3-(9-phenylcarbazol-3-yl)aniline
CID 59827989

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine?
The IUPAC name of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine (CID 144646005) is 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine.
What is the SMILES notation for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine?
The canonical SMILES for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine is C=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine?
The InChIKey is FEPKOYMUXVIFTJ-KLCRIKRISA-N. The full InChI is InChI=1S/C37H30N4/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29/h3-24,39H,1,38H2,2H3/b28-4+.
What are the key properties of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine?
1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine has a molecular weight of 530.68 g/mol, XLogP of 9.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine is sourced from PubChem (CID 144646005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).