6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine

C41H25N3 — CID 135199013

IUPAC6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
InChIInChI=1S/C41H25N3/c1-2-12-32-27(8-1)20-21-35-38(32)34-13-3-4-15-37(34)44-39(35)30-10-5-9-29(24-30)26-16-18-28(19-17-26)36-25-31-11-6-22-42-40(31)41-33(36)14-7-23-43-41/h1-25H
InChIKeyCQEHXDPGYYWUKE-UHFFFAOYSA-N
MW559.67 g/mol
LogP10.64
Rot. Bonds3

About 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine

6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 135199013) has the molecular formula C41H25N3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID135199013
Molecular FormulaC41H25N3
Molecular Weight559.67 g/mol
Exact Mass559.20
IUPAC Name6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1cc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
InChIInChI=1S/C41H25N3/c1-2-12-32-27(8-1)20-21-35-38(32)34-13-3-4-15-37(34)44-39(35)30-10-5-9-29(24-30)26-16-18-28(19-17-26)36-25-31-11-6-22-42-40(31)41-33(36)14-7-23-43-41/h1-25H
InChIKeyCQEHXDPGYYWUKE-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062
6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
CID 146408560
14-[3-[7-(1,10-phenanthrolin-5-yl)triphenylen-2-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231171
6-(3-pyridin-3-ylphenyl)benzo[k]phenanthridine
CID 118332103
6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665702
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
15-[4-(3-pyridin-4-ylphenyl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037664
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 135198932
6-[5-(9,10-dinaphthalen-1-ylanthracen-2-yl)quinolin-8-yl]benzo[k]phenanthridine
CID 122665547
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665626

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 135199013) is 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine is c1cc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1.
What is the InChIKey of 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is CQEHXDPGYYWUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3/c1-2-12-32-27(8-1)20-21-35-38(32)34-13-3-4-15-37(34)44-39(35)30-10-5-9-29(24-30)26-16-18-28(19-17-26)36-25-31-11-6-22-42-40(31)41-33(36)14-7-23-43-41/h1-25H.
What are the key properties of 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 559.67 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 135199013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).