N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine

C40H26BrNO — CID 118581751

IUPACN-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine
SMILESCc1cc(Br)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43
InChIInChI=1S/C40H26BrNO/c1-23-21-32(41)37-29-15-7-6-14-28(29)36-24(2)22-34(31-20-19-26(23)38(37)39(31)36)42(25-11-4-3-5-12-25)33-17-10-16-30-27-13-8-9-18-35(27)43-40(30)33/h3-22H,1-2H3
InChIKeyBZNGRXTWXGSUFA-UHFFFAOYSA-N
MW616.56 g/mol
LogP12.49
Rot. Bonds3

About N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine

N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine (PubChem CID 118581751) has the molecular formula C40H26BrNO and a molecular weight of 616.56 g/mol. Its IUPAC name is N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine
PubChem CID118581751
Molecular FormulaC40H26BrNO
Molecular Weight616.56 g/mol
Exact Mass615.12
IUPAC NameN-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine
SMILESCc1cc(Br)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43
InChIInChI=1S/C40H26BrNO/c1-23-21-32(41)37-29-15-7-6-14-28(29)36-24(2)22-34(31-20-19-26(23)38(37)39(31)36)42(25-11-4-3-5-12-25)33-17-10-16-30-27-13-8-9-18-35(27)43-40(30)33/h3-22H,1-2H3
InChIKeyBZNGRXTWXGSUFA-UHFFFAOYSA-N
XLogP12.49
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine?
The IUPAC name of N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine (CID 118581751) is N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine?
The canonical SMILES for N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine is Cc1cc(Br)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c43.
What is the InChIKey of N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine?
The InChIKey is BZNGRXTWXGSUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BrNO/c1-23-21-32(41)37-29-15-7-6-14-28(29)36-24(2)22-34(31-20-19-26(23)38(37)39(31)36)42(25-11-4-3-5-12-25)33-17-10-16-30-27-13-8-9-18-35(27)43-40(30)33/h3-22H,1-2H3.
What are the key properties of N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine?
N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine has a molecular weight of 616.56 g/mol, XLogP of 12.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-1,6-dimethylbenzo[e]pyren-3-yl)-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 118581751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).