1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine

C33H27BrN2O — CID 155392958

IUPAC1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC=C/C=C\c1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3Br)c2)coc1C
InChIInChI=1S/C33H27BrN2O/c1-3-4-20-30-25(2)37-24-33(30)36(27-16-9-6-10-17-27)29-19-13-18-28(23-29)35(26-14-7-5-8-15-26)32-22-12-11-21-31(32)34/h3-24H,1H2,2H3/b20-4-
InChIKeyQRPONYUPRNLATI-YQLNASGTSA-N
MW547.50 g/mol
LogP10.49
Rot. Bonds8

About 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 155392958) has the molecular formula C33H27BrN2O and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID155392958
Molecular FormulaC33H27BrN2O
Molecular Weight547.50 g/mol
Exact Mass546.13
IUPAC Name1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC=C/C=C\c1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3Br)c2)coc1C
InChIInChI=1S/C33H27BrN2O/c1-3-4-20-30-25(2)37-24-33(30)36(27-16-9-6-10-17-27)29-19-13-18-28(23-29)35(26-14-7-5-8-15-26)32-22-12-11-21-31(32)34/h3-24H,1H2,2H3/b20-4-
InChIKeyQRPONYUPRNLATI-YQLNASGTSA-N
XLogP10.49
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 155392958) is 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine is C=C/C=C\c1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3Br)c2)coc1C.
What is the InChIKey of 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is QRPONYUPRNLATI-YQLNASGTSA-N. The full InChI is InChI=1S/C33H27BrN2O/c1-3-4-20-30-25(2)37-24-33(30)36(27-16-9-6-10-17-27)29-19-13-18-28(23-29)35(26-14-7-5-8-15-26)32-22-12-11-21-31(32)34/h3-24H,1H2,2H3/b20-4-.
What are the key properties of 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 547.50 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromophenyl)-3-N-[4-[(1Z)-buta-1,3-dienyl]-5-methylfuran-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 155392958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).