4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline

C36H22N2O — CID 170182949

IUPAC4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline
SMILESc1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccccc5)c5ccccc5n4)c4cccc-3c24)cc1
InChIInChI=1S/C36H22N2O/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-28-29(20-21-32(34(27)28)39-33(26)22-25)36-37-31-17-8-7-14-30(31)35(38-36)24-12-5-2-6-13-24/h1-22H
InChIKeyPNIUSXJUHKROIC-UHFFFAOYSA-N
MW498.59 g/mol
LogP9.56
Rot. Bonds3

About 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline

4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline (PubChem CID 170182949) has the molecular formula C36H22N2O and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline.

Molecular Properties

Compound Name4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline
PubChem CID170182949
Molecular FormulaC36H22N2O
Molecular Weight498.59 g/mol
Exact Mass498.17
IUPAC Name4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline
SMILESc1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccccc5)c5ccccc5n4)c4cccc-3c24)cc1
InChIInChI=1S/C36H22N2O/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-28-29(20-21-32(34(27)28)39-33(26)22-25)36-37-31-17-8-7-14-30(31)35(38-36)24-12-5-2-6-13-24/h1-22H
InChIKeyPNIUSXJUHKROIC-UHFFFAOYSA-N
XLogP9.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline with MolForge

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Related Compounds

5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
CID 170182984
4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
CID 164840614
2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
CID 170183027
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenylquinazoline
CID 164936942
2-(5-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170182960
2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170182961
5-phenyl-12-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045918
4-naphthalen-2-yl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170182955
5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044835
2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine
CID 170183075
N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline
CID 168855456
5-[4-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]phenyl]-14-[10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 166710535

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline?
The IUPAC name of 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline (CID 170182949) is 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline.
What is the SMILES notation for 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline?
The canonical SMILES for 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline is c1ccc(-c2ccc3c(c2)Oc2ccc(-c4nc(-c5ccccc5)c5ccccc5n4)c4cccc-3c24)cc1.
What is the InChIKey of 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline?
The InChIKey is PNIUSXJUHKROIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-28-29(20-21-32(34(27)28)39-33(26)22-25)36-37-31-17-8-7-14-30(31)35(38-36)24-12-5-2-6-13-24/h1-22H.
What are the key properties of 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline?
4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline has a molecular weight of 498.59 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline is sourced from PubChem (CID 170182949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).