7,12-di(anthracen-9-yl)benzo[j]phenanthridine

C45H27N — CID 59183577

IUPAC7,12-di(anthracen-9-yl)benzo[j]phenanthridine
SMILESc1ccc2c(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4c3cnc3ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C45H27N/c1-5-17-32-28(13-1)25-29-14-2-6-18-33(29)41(32)43-36-21-9-10-22-37(36)45(44-38-23-11-12-24-40(38)46-27-39(43)44)42-34-19-7-3-15-30(34)26-31-16-4-8-20-35(31)42/h1-27H
InChIKeyBUXNUKKQWGCGEI-UHFFFAOYSA-N
MW581.72 g/mol
LogP12.49
Rot. Bonds2

About 7,12-di(anthracen-9-yl)benzo[j]phenanthridine

7,12-di(anthracen-9-yl)benzo[j]phenanthridine (PubChem CID 59183577) has the molecular formula C45H27N and a molecular weight of 581.72 g/mol. Its IUPAC name is 7,12-di(anthracen-9-yl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-di(anthracen-9-yl)benzo[j]phenanthridine
PubChem CID59183577
Molecular FormulaC45H27N
Molecular Weight581.72 g/mol
Exact Mass581.21
IUPAC Name7,12-di(anthracen-9-yl)benzo[j]phenanthridine
SMILESc1ccc2c(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4c3cnc3ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C45H27N/c1-5-17-32-28(13-1)25-29-14-2-6-18-33(29)41(32)43-36-21-9-10-22-37(36)45(44-38-23-11-12-24-40(38)46-27-39(43)44)42-34-19-7-3-15-30(34)26-31-16-4-8-20-35(31)42/h1-27H
InChIKeyBUXNUKKQWGCGEI-UHFFFAOYSA-N
XLogP12.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 512.49
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 7,12-di(anthracen-9-yl)benzo[j]phenanthridine?
The IUPAC name of 7,12-di(anthracen-9-yl)benzo[j]phenanthridine (CID 59183577) is 7,12-di(anthracen-9-yl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-di(anthracen-9-yl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-di(anthracen-9-yl)benzo[j]phenanthridine is c1ccc2c(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4c3cnc3ccccc34)c3ccccc3cc2c1.
What is the InChIKey of 7,12-di(anthracen-9-yl)benzo[j]phenanthridine?
The InChIKey is BUXNUKKQWGCGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N/c1-5-17-32-28(13-1)25-29-14-2-6-18-33(29)41(32)43-36-21-9-10-22-37(36)45(44-38-23-11-12-24-40(38)46-27-39(43)44)42-34-19-7-3-15-30(34)26-31-16-4-8-20-35(31)42/h1-27H.
What are the key properties of 7,12-di(anthracen-9-yl)benzo[j]phenanthridine?
7,12-di(anthracen-9-yl)benzo[j]phenanthridine has a molecular weight of 581.72 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-di(anthracen-9-yl)benzo[j]phenanthridine is sourced from PubChem (CID 59183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).