2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline

C40H24N2O — CID 134299709

IUPAC2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C40H24N2O/c1-2-11-25(12-3-1)38-33-19-8-9-20-35(33)41-40(42-38)28-14-10-13-26(23-28)27-21-22-36-34(24-27)37-31-17-6-4-15-29(31)30-16-5-7-18-32(30)39(37)43-36/h1-24H
InChIKeyNEOBVVYUZSOGJS-UHFFFAOYSA-N
MW548.65 g/mol
LogP10.84
Rot. Bonds3

About 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline

2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline (PubChem CID 134299709) has the molecular formula C40H24N2O and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline.

Molecular Properties

Compound Name2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline
PubChem CID134299709
Molecular FormulaC40H24N2O
Molecular Weight548.65 g/mol
Exact Mass548.19
IUPAC Name2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C40H24N2O/c1-2-11-25(12-3-1)38-33-19-8-9-20-35(33)41-40(42-38)28-14-10-13-26(23-28)27-21-22-36-34(24-27)37-31-17-6-4-15-29(31)30-16-5-7-18-32(30)39(37)43-36/h1-24H
InChIKeyNEOBVVYUZSOGJS-UHFFFAOYSA-N
XLogP10.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline with MolForge

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Related Compounds

2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134299585
2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline
CID 142293942
2-[3-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139338120
4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)-2-[3-(4-phenylphenyl)phenyl]quinazoline
CID 155326605
2-[6-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-4-phenylquinazoline
CID 169048982
4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)-2-[3-(4-phenylphenyl)phenyl]quinazoline;4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)-2-(4-phenylphenyl)quinazoline;4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)-2-phenylquinazoline
CID 158481385
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 129123550
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
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
4-phenyl-2-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122628828
14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-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 129123311

Frequently Asked Questions

What is the IUPAC name of 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline?
The IUPAC name of 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline (CID 134299709) is 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline.
What is the SMILES notation for 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline?
The canonical SMILES for 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline is c1ccc(-c2nc(-c3cccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)c3)nc3ccccc23)cc1.
What is the InChIKey of 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline?
The InChIKey is NEOBVVYUZSOGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O/c1-2-11-25(12-3-1)38-33-19-8-9-20-35(33)41-40(42-38)28-14-10-13-26(23-28)27-21-22-36-34(24-27)37-31-17-6-4-15-29(31)30-16-5-7-18-32(30)39(37)43-36/h1-24H.
What are the key properties of 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline?
2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline has a molecular weight of 548.65 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-4-phenylquinazoline is sourced from PubChem (CID 134299709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).