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

C45H27N3 — CID 146230955

IUPAC22-[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
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)nc4c3n2)cc1
InChIInChI=1S/C45H27N3/c1-2-10-28(11-3-1)38-26-24-31-22-23-32-25-27-39(47-45(32)44(31)46-38)29-18-20-30(21-19-29)43-42-36-15-7-5-13-34(36)33-12-4-6-14-35(33)41(42)37-16-8-9-17-40(37)48-43/h1-27H
InChIKeyMLSKXCYCWOVIMY-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.79
Rot. Bonds3

About 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

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 (PubChem CID 146230955) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[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
PubChem CID146230955
Molecular FormulaC45H27N3
Molecular Weight609.73 g/mol
Exact Mass609.22
IUPAC Name22-[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
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)nc4c3n2)cc1
InChIInChI=1S/C45H27N3/c1-2-10-28(11-3-1)38-26-24-31-22-23-32-25-27-39(47-45(32)44(31)46-38)29-18-20-30(21-19-29)43-42-36-15-7-5-13-34(36)33-12-4-6-14-35(33)41(42)37-16-8-9-17-40(37)48-43/h1-27H
InChIKeyMLSKXCYCWOVIMY-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-(6-phenanthridin-6-yl-2-pyridinyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 171832717
21-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-22-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 146231003
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]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 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]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 121474995
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
5-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine;3-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 157082509
6-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
CID 146230985
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 164811038
2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline
CID 146548238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)nc4c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is MLSKXCYCWOVIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c1-2-10-28(11-3-1)38-26-24-31-22-23-32-25-27-39(47-45(32)44(31)46-38)29-18-20-30(21-19-29)43-42-36-15-7-5-13-34(36)33-12-4-6-14-35(33)41(42)37-16-8-9-17-40(37)48-43/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 609.73 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146230955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).