2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline

C36H20N2O — CID 139497751

IUPAC2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3cc4cccc5c4c4c3oc3cccc(c34)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C36H20N2O/c1-2-10-21(11-3-1)34-27-15-6-7-18-29(27)37-36(38-34)28-20-22-12-8-16-25-23-13-4-5-14-24(23)26-17-9-19-30-32(26)33(31(22)25)35(28)39-30/h1-20H
InChIKeyGSDFLFOHUUGFNX-UHFFFAOYSA-N
MW496.57 g/mol
LogP9.66
Rot. Bonds2

About 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline

2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline (PubChem CID 139497751) has the molecular formula C36H20N2O and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline.

Molecular Properties

Compound Name2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline
PubChem CID139497751
Molecular FormulaC36H20N2O
Molecular Weight496.57 g/mol
Exact Mass496.16
IUPAC Name2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3cc4cccc5c4c4c3oc3cccc(c34)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C36H20N2O/c1-2-10-21(11-3-1)34-27-15-6-7-18-29(27)37-36(38-34)28-20-22-12-8-16-25-23-13-4-5-14-24(23)26-17-9-19-30-32(26)33(31(22)25)35(28)39-30/h1-20H
InChIKeyGSDFLFOHUUGFNX-UHFFFAOYSA-N
XLogP9.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline with MolForge

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Related Compounds

2-(7-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)quinazoline
CID 169049009
2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-4-(4-phenylphenyl)quinazoline
CID 171051285
4-(4-phenylphenyl)-2-[10-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]quinazoline
CID 166867337
4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)quinazoline
CID 176817603
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
4-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-2-(4-phenylphenyl)quinazoline
CID 155326547
2-phenyl-4-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)quinazoline
CID 176818481
2-(3-naphtho[6,7-b][1]benzofuran-10-ylphenyl)-4-phenylquinazoline
CID 155473823
N,N-dinaphthalen-2-yl-9-(4-phenylquinazolin-2-yl)dibenzofuran-3-amine
CID 171597200
2-[6-dibenzofuran-2-yl-4-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenylquinazoline
CID 156575030
12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424223
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

Frequently Asked Questions

What is the IUPAC name of 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline?
The IUPAC name of 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline (CID 139497751) is 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline.
What is the SMILES notation for 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline?
The canonical SMILES for 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline is c1ccc(-c2nc(-c3cc4cccc5c4c4c3oc3cccc(c34)-c3ccccc3-5)nc3ccccc23)cc1.
What is the InChIKey of 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline?
The InChIKey is GSDFLFOHUUGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O/c1-2-10-21(11-3-1)34-27-15-6-7-18-29(27)37-36(38-34)28-20-22-12-8-16-25-23-13-4-5-14-24(23)26-17-9-19-30-32(26)33(31(22)25)35(28)39-30/h1-20H.
What are the key properties of 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline?
2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline has a molecular weight of 496.57 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23-oxahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-20-yl)-4-phenylquinazoline is sourced from PubChem (CID 139497751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).