4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

C34H20N4 — CID 163593896

IUPAC4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ncc4c5ccccc5c5cc6ccccc6cc5c4n3)nc3ccccc23)cc1
InChIInChI=1S/C34H20N4/c1-2-10-21(11-3-1)31-26-16-8-9-17-30(26)36-34(37-31)33-35-20-29-25-15-7-6-14-24(25)27-18-22-12-4-5-13-23(22)19-28(27)32(29)38-33/h1-20H
InChIKeyGRUKYSNJIATGSV-UHFFFAOYSA-N
MW484.56 g/mol
LogP8.37
Rot. Bonds2

About 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene (PubChem CID 163593896) has the molecular formula C34H20N4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
PubChem CID163593896
Molecular FormulaC34H20N4
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ncc4c5ccccc5c5cc6ccccc6cc5c4n3)nc3ccccc23)cc1
InChIInChI=1S/C34H20N4/c1-2-10-21(11-3-1)31-26-16-8-9-17-30(26)36-34(37-31)33-35-20-29-25-15-7-6-14-24(25)27-18-22-12-4-5-13-23(22)19-28(27)32(29)38-33/h1-20H
InChIKeyGRUKYSNJIATGSV-UHFFFAOYSA-N
XLogP8.37
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene with MolForge

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Related Compounds

3-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]phenanthro[9,10-c]pyridine
CID 122487385
2-triphenylen-2-yl-4-[6-(4-triphenylen-2-ylquinazolin-2-yl)naphthalen-2-yl]quinazoline
CID 163611723
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512
4-phenyl-2-(8-triphenylen-2-yl-9H-fluoren-1-yl)quinazoline
CID 122487401
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
3-(4-phenylquinazolin-2-yl)-5H-benzo[b]carbazole
CID 149263737
3-(4-phenylquinazolin-2-yl)phenanthridine
CID 155792537
2,5-bis(3,5-diphenylphenyl)quinazoline;2,4-bis(4-naphthalen-2-ylphenyl)quinazoline;2,4-bis[4-(3-phenylphenyl)phenyl]quinazoline
CID 163717750
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
CID 167087581
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-phenylquinazoline
CID 152898383
2,4-bis(3,5-diphenylphenyl)quinazoline
CID 146334707
3-[3-(4-phenylquinazolin-2-yl)phenyl]phenanthridine
CID 155792573

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The IUPAC name of 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene (CID 163593896) is 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene.
What is the SMILES notation for 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The canonical SMILES for 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene is c1ccc(-c2nc(-c3ncc4c5ccccc5c5cc6ccccc6cc5c4n3)nc3ccccc23)cc1.
What is the InChIKey of 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The InChIKey is GRUKYSNJIATGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4/c1-2-10-21(11-3-1)31-26-16-8-9-17-30(26)36-34(37-31)33-35-20-29-25-15-7-6-14-24(25)27-18-22-12-4-5-13-23(22)19-28(27)32(29)38-33/h1-20H.
What are the key properties of 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene has a molecular weight of 484.56 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylquinazolin-2-yl)-3,5-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene is sourced from PubChem (CID 163593896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).