3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine

C37H22BrN — CID 118332346

IUPAC3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)c2ccccc12
InChIInChI=1S/C37H22BrN/c38-36-29-16-8-6-14-27(29)34(28-15-7-9-17-30(28)36)25-19-20-31-33(22-25)39-37(24-11-2-1-3-12-24)32-21-18-23-10-4-5-13-26(23)35(31)32/h1-22H
InChIKeyVOFNPDQEXCDTCV-UHFFFAOYSA-N
MW560.49 g/mol
LogP10.94
Rot. Bonds2

About 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine

3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine (PubChem CID 118332346) has the molecular formula C37H22BrN and a molecular weight of 560.49 g/mol. Its IUPAC name is 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine
PubChem CID118332346
Molecular FormulaC37H22BrN
Molecular Weight560.49 g/mol
Exact Mass559.09
IUPAC Name3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine
SMILESBrc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)c2ccccc12
InChIInChI=1S/C37H22BrN/c38-36-29-16-8-6-14-27(29)34(28-15-7-9-17-30(28)36)25-19-20-31-33(22-25)39-37(24-11-2-1-3-12-24)32-21-18-23-10-4-5-13-26(23)35(31)32/h1-22H
InChIKeyVOFNPDQEXCDTCV-UHFFFAOYSA-N
XLogP10.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine (CID 118332346) is 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine is Brc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4ccccc4c23)c2ccccc12.
What is the InChIKey of 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine?
The InChIKey is VOFNPDQEXCDTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrN/c38-36-29-16-8-6-14-27(29)34(28-15-7-9-17-30(28)36)25-19-20-31-33(22-25)39-37(24-11-2-1-3-12-24)32-21-18-23-10-4-5-13-26(23)35(31)32/h1-22H.
What are the key properties of 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine?
3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine has a molecular weight of 560.49 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-bromoanthracen-9-yl)-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).