6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine

C45H27N5 — CID 146230985

IUPAC6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccnc(-c6ccc(-c7nc8ccccc8c8c7ccc7ccccc78)cc6)n5)nc4c3n2)cc1
InChIInChI=1S/C45H27N5/c1-2-9-29(10-3-1)37-24-21-31-14-15-32-22-25-39(49-44(32)43(31)47-37)40-26-27-46-45(50-40)33-18-16-30(17-19-33)42-36-23-20-28-8-4-5-11-34(28)41(36)35-12-6-7-13-38(35)48-42/h1-27H
InChIKeyOEZXLMGUJSUJSU-UHFFFAOYSA-N
MW637.75 g/mol
LogP11.10
Rot. Bonds4

About 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine

6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine (PubChem CID 146230985) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
PubChem CID146230985
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccnc(-c6ccc(-c7nc8ccccc8c8c7ccc7ccccc78)cc6)n5)nc4c3n2)cc1
InChIInChI=1S/C45H27N5/c1-2-9-29(10-3-1)37-24-21-31-14-15-32-22-25-39(49-44(32)43(31)47-37)40-26-27-46-45(50-40)33-18-16-30(17-19-33)42-36-23-20-28-8-4-5-11-34(28)41(36)35-12-6-7-13-38(35)48-42/h1-27H
InChIKeyOEZXLMGUJSUJSU-UHFFFAOYSA-N
XLogP11.10
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6-phenyl-3-pyridinyl)benzo[k]phenanthridine
CID 122665899
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122666027
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
22-[4-(9-phenyl-1,10-phenanthrolin-2-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 146230955
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665786

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine (CID 146230985) is 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine is c1ccc(-c2ccc3ccc4ccc(-c5ccnc(-c6ccc(-c7nc8ccccc8c8c7ccc7ccccc78)cc6)n5)nc4c3n2)cc1.
What is the InChIKey of 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine?
The InChIKey is OEZXLMGUJSUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c1-2-9-29(10-3-1)37-24-21-31-14-15-32-22-25-39(49-44(32)43(31)47-37)40-26-27-46-45(50-40)33-18-16-30(17-19-33)42-36-23-20-28-8-4-5-11-34(28)41(36)35-12-6-7-13-38(35)48-42/h1-27H.
What are the key properties of 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine?
6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine has a molecular weight of 637.75 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 146230985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).