22-[3-[4-[2-(3-phenylphenyl)quinazolin-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

C53H33N3 — CID 121475317

IUPAC22-[3-[4-[2-(3-phenylphenyl)quinazolin-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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)c5)cc4)c4ccccc4n3)c2)cc1
InChIInChI=1S/C53H33N3/c1-2-14-34(15-3-1)38-17-13-19-40(33-38)53-55-48-27-11-9-25-46(48)51(56-53)36-30-28-35(29-31-36)37-16-12-18-39(32-37)52-50-44-23-7-5-21-42(44)41-20-4-6-22-43(41)49(50)45-24-8-10-26-47(45)54-52/h1-33H
InChIKeyRTRRZJNPTLBTQL-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.97
Rot. Bonds5

About 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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

22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 (PubChem CID 121475317) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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.

Molecular Properties

Compound Name22-[3-[4-[2-(3-phenylphenyl)quinazolin-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
PubChem CID121475317
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name22-[3-[4-[2-(3-phenylphenyl)quinazolin-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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)c5)cc4)c4ccccc4n3)c2)cc1
InChIInChI=1S/C53H33N3/c1-2-14-34(15-3-1)38-17-13-19-40(33-38)53-55-48-27-11-9-25-46(48)51(56-53)36-30-28-35(29-31-36)37-16-12-18-39(32-37)52-50-44-23-7-5-21-42(44)41-20-4-6-22-43(41)49(50)45-24-8-10-26-47(45)54-52/h1-33H
InChIKeyRTRRZJNPTLBTQL-UHFFFAOYSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 with MolForge

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Related Compounds

22-[4-[2-(3-phenylphenyl)quinazolin-4-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 121475063
22-[3-[3-(2-phenylquinazolin-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 121475214
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
4-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinazoline
CID 155156227
22-[3-[3-[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;22-[3-[3-[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 158897043
22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-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;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-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;22-[4-[4-(3-phenylphenyl)quinazolin-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 162035485
6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665699
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
2-(7-phenylnaphthalen-2-yl)-4-[3-[2-(7-phenylnaphthalen-2-yl)quinazolin-4-yl]phenyl]quinazoline
CID 144856190
6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665748
22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-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 121475222

Frequently Asked Questions

What is the IUPAC name of 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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?
The IUPAC name of 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 121475317) is 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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.
What is the SMILES notation for 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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?
The canonical SMILES for 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)c5)cc4)c4ccccc4n3)c2)cc1.
What is the InChIKey of 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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?
The InChIKey is RTRRZJNPTLBTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-14-34(15-3-1)38-17-13-19-40(33-38)53-55-48-27-11-9-25-46(48)51(56-53)36-30-28-35(29-31-36)37-16-12-18-39(32-37)52-50-44-23-7-5-21-42(44)41-20-4-6-22-43(41)49(50)45-24-8-10-26-47(45)54-52/h1-33H.
What are the key properties of 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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?
22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-[4-[2-(3-phenylphenyl)quinazolin-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 is sourced from PubChem (CID 121475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).