4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile

C42H29N3 — CID 134259714

IUPAC4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile
SMILESC/C=C\C1=C(C)c2ccc(-c3nc(-c4ccc(C#N)cc4)c4ccccc4n3)cc2C12c1ccccc1C=Cc1ccccc12
InChIInChI=1S/C42H29N3/c1-3-10-35-27(2)33-24-23-32(41-44-39-16-9-6-13-34(39)40(45-41)31-19-17-28(26-43)18-20-31)25-38(33)42(35)36-14-7-4-11-29(36)21-22-30-12-5-8-15-37(30)42/h3-25H,1-2H3/b10-3-
InChIKeyXIAPEXQIUXUVSG-KMKOMSMNSA-N
MW575.72 g/mol
LogP10.02
Rot. Bonds3

About 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile

4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile (PubChem CID 134259714) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile
PubChem CID134259714
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile
SMILESC/C=C\C1=C(C)c2ccc(-c3nc(-c4ccc(C#N)cc4)c4ccccc4n3)cc2C12c1ccccc1C=Cc1ccccc12
InChIInChI=1S/C42H29N3/c1-3-10-35-27(2)33-24-23-32(41-44-39-16-9-6-13-34(39)40(45-41)31-19-17-28(26-43)18-20-31)25-38(33)42(35)36-14-7-4-11-29(36)21-22-30-12-5-8-15-37(30)42/h3-25H,1-2H3/b10-3-
InChIKeyXIAPEXQIUXUVSG-KMKOMSMNSA-N
XLogP10.02
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile with MolForge

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Related Compounds

4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
CID 146495217
CID 146495217
4-phenyl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 138495929
4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 134258307
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
2,4-diphenyl-6-(5'-phenylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9'-phenylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-2-yl)-1,3,5-triazine;4-[5'-(4-methylphenyl)spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-yl]benzonitrile;4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-2-ylpyrimidine
CID 158681881
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile (CID 134259714) is 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile is C/C=C\C1=C(C)c2ccc(-c3nc(-c4ccc(C#N)cc4)c4ccccc4n3)cc2C12c1ccccc1C=Cc1ccccc12.
What is the InChIKey of 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile?
The InChIKey is XIAPEXQIUXUVSG-KMKOMSMNSA-N. The full InChI is InChI=1S/C42H29N3/c1-3-10-35-27(2)33-24-23-32(41-44-39-16-9-6-13-34(39)40(45-41)31-19-17-28(26-43)18-20-31)25-38(33)42(35)36-14-7-4-11-29(36)21-22-30-12-5-8-15-37(30)42/h3-25H,1-2H3/b10-3-.
What are the key properties of 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile?
4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile has a molecular weight of 575.72 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-2-[(Z)-prop-1-enyl]spiro[indene-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-yl]quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 134259714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).