15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one

C37H22N4O — CID 156706427

IUPAC15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one
SMILESO=c1[nH]c2ccccc2c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc12
InChIInChI=1S/C37H22N4O/c42-36-30-21-34-29(20-27(30)25-14-6-8-16-31(25)38-36)28-18-23-12-4-5-13-24(23)19-33(28)41(34)37-39-32-17-9-7-15-26(32)35(40-37)22-10-2-1-3-11-22/h1-21H,(H,38,42)
InChIKeyDATDJHJDJZLNTB-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.54
Rot. Bonds2

About 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one

15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one (PubChem CID 156706427) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one.

Molecular Properties

Compound Name15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one
PubChem CID156706427
Molecular FormulaC37H22N4O
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one
SMILESO=c1[nH]c2ccccc2c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc12
InChIInChI=1S/C37H22N4O/c42-36-30-21-34-29(20-27(30)25-14-6-8-16-31(25)38-36)28-18-23-12-4-5-13-24(23)19-33(28)41(34)37-39-32-17-9-7-15-26(32)35(40-37)22-10-2-1-3-11-22/h1-21H,(H,38,42)
InChIKeyDATDJHJDJZLNTB-UHFFFAOYSA-N
XLogP8.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one with MolForge

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Related Compounds

2-carbazol-9-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 146374838
45-methyl-12,34-bis(4-phenylquinazolin-2-yl)-12,34-diazanonacyclo[21.21.2.02,11.04,9.013,18.019,46.024,33.026,31.035,40]hexatetraconta-1(45),2,4,6,8,10,13,15,17,19(46),20,22,24,26,28,30,32,35,37,39,41,43-docosaene
CID 170127189
5-(7-phenyl-4-triphenylen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 139361644
11-(4-phenylquinazolin-2-yl)-6H-indolo[3,2-c]isoquinolin-5-one
CID 142565512
3-phenyl-16-(4-phenylquinazolin-2-yl)-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 122465729
3-[4-(4-phenylphenyl)quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130259598
7-phenyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indolo[2,3-b]carbazole
CID 126580211
5-[6,7-diphenyl-4-(4-phenylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 139361845
5-naphthalen-1-yl-11-[4-(4-phenylphenyl)quinazolin-2-yl]indolo[3,2-b]carbazole
CID 138623408
1-carbazol-9-yl-5-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 155114247
4-(3-dibenzofuran-1-ylphenyl)-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142568029
5-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 138606242

Frequently Asked Questions

What is the IUPAC name of 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one?
The IUPAC name of 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one (CID 156706427) is 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one.
What is the SMILES notation for 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one?
The canonical SMILES for 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one is O=c1[nH]c2ccccc2c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc12.
What is the InChIKey of 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one?
The InChIKey is DATDJHJDJZLNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c42-36-30-21-34-29(20-27(30)25-14-6-8-16-31(25)38-36)28-18-23-12-4-5-13-24(23)19-33(28)41(34)37-39-32-17-9-7-15-26(32)35(40-37)22-10-2-1-3-11-22/h1-21H,(H,38,42).
What are the key properties of 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one?
15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one has a molecular weight of 538.61 g/mol, XLogP of 8.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-phenylquinazolin-2-yl)-10,15-diazahexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,12,16,18,20,22,24-undecaen-11-one is sourced from PubChem (CID 156706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).