9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine

C48H45N3O4 — CID 118650774

IUPAC9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine
SMILESC/C=C\C(=C/C=C/N(c1ccc(OC)cc1)c1ccc2c(c1)c1cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1n2Cc1ccccc1)OC
InChIInChI=1S/C48H45N3O4/c1-6-11-41(52-2)14-10-31-49(36-15-23-42(53-3)24-16-36)39-21-29-47-45(32-39)46-33-40(22-30-48(46)50(47)34-35-12-8-7-9-13-35)51(37-17-25-43(54-4)26-18-37)38-19-27-44(55-5)28-20-38/h6-33H,34H2,1-5H3/b11-6-,31-10+,41-14+
InChIKeyGDYZUMHHOSAJCG-DHLXKLEWSA-N
MW727.90 g/mol
LogP12.10
Rot. Bonds14

About 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine

9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine (PubChem CID 118650774) has the molecular formula C48H45N3O4 and a molecular weight of 727.90 g/mol. Its IUPAC name is 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine.

Molecular Properties

Compound Name9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine
PubChem CID118650774
Molecular FormulaC48H45N3O4
Molecular Weight727.90 g/mol
Exact Mass727.34
IUPAC Name9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine
SMILESC/C=C\C(=C/C=C/N(c1ccc(OC)cc1)c1ccc2c(c1)c1cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1n2Cc1ccccc1)OC
InChIInChI=1S/C48H45N3O4/c1-6-11-41(52-2)14-10-31-49(36-15-23-42(53-3)24-16-36)39-21-29-47-45(32-39)46-33-40(22-30-48(46)50(47)34-35-12-8-7-9-13-35)51(37-17-25-43(54-4)26-18-37)38-19-27-44(55-5)28-20-38/h6-33H,34H2,1-5H3/b11-6-,31-10+,41-14+
InChIKeyGDYZUMHHOSAJCG-DHLXKLEWSA-N
XLogP12.10
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine?
The IUPAC name of 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine (CID 118650774) is 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine.
What is the SMILES notation for 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine?
The canonical SMILES for 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine is C/C=C\C(=C/C=C/N(c1ccc(OC)cc1)c1ccc2c(c1)c1cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1n2Cc1ccccc1)OC.
What is the InChIKey of 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine?
The InChIKey is GDYZUMHHOSAJCG-DHLXKLEWSA-N. The full InChI is InChI=1S/C48H45N3O4/c1-6-11-41(52-2)14-10-31-49(36-15-23-42(53-3)24-16-36)39-21-29-47-45(32-39)46-33-40(22-30-48(46)50(47)34-35-12-8-7-9-13-35)51(37-17-25-43(54-4)26-18-37)38-19-27-44(55-5)28-20-38/h6-33H,34H2,1-5H3/b11-6-,31-10+,41-14+.
What are the key properties of 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine?
9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine has a molecular weight of 727.90 g/mol, XLogP of 12.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)carbazole-3,6-diamine is sourced from PubChem (CID 118650774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).