7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile

C44H35N5 — CID 121342273

IUPAC7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile
SMILESC=C1/C=C\C=C/CN(c2nc(C#N)c3ccc(C(C)(C)C)cc3n2)c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
InChIInChI=1S/C44H35N5/c1-29-13-7-6-12-24-48(43-46-38-27-32(44(2,3)4)20-22-36(38)39(28-45)47-43)40-23-19-30(25-37(29)40)31-18-21-35-34-16-10-11-17-41(34)49(42(35)26-31)33-14-8-5-9-15-33/h5-23,25-27H,1,24H2,2-4H3/b12-6-,13-7-
InChIKeySOAQAWWERJLBOI-QXFGSWAMSA-N
MW633.80 g/mol
LogP10.84
Rot. Bonds3

About 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile

7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile (PubChem CID 121342273) has the molecular formula C44H35N5 and a molecular weight of 633.80 g/mol. Its IUPAC name is 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile
PubChem CID121342273
Molecular FormulaC44H35N5
Molecular Weight633.80 g/mol
Exact Mass633.29
IUPAC Name7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile
SMILESC=C1/C=C\C=C/CN(c2nc(C#N)c3ccc(C(C)(C)C)cc3n2)c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
InChIInChI=1S/C44H35N5/c1-29-13-7-6-12-24-48(43-46-38-27-32(44(2,3)4)20-22-36(38)39(28-45)47-43)40-23-19-30(25-37(29)40)31-18-21-35-34-16-10-11-17-41(34)49(42(35)26-31)33-14-8-5-9-15-33/h5-23,25-27H,1,24H2,2-4H3/b12-6-,13-7-
InChIKeySOAQAWWERJLBOI-QXFGSWAMSA-N
XLogP10.84
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[(3Z,5Z)-9-carbazol-9-yl-7-methylidene-2H-1-benzazonin-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 121420350
4-[(3Z,5Z)-7-methylidene-1-phenyl-2H-1-benzazonin-9-yl]-12-(9-phenylcarbazol-3-yl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118518536
2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile
CID 121342166
9-[3-methyl-4-[2-methyl-4-[(3Z,5Z)-7-methylidene-9-pyridin-4-yl-2H-1-benzazonin-1-yl]phenyl]phenyl]-3-pyridin-4-ylcarbazole
CID 122518938
9-[3-[4-methyl-3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166750088
3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
3-[(3Z,5Z)-1-(4-dibenzofuran-4-ylphenyl)-7-methylidene-2H-1-benzazonin-9-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 121419598
3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
CID 118220695
2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
CID 121337749
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
9-(3-tert-butylphenyl)-2-[9-(4-tert-butylphenyl)carbazol-2-yl]carbazole
CID 126685172
3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile
CID 130272390

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile?
The IUPAC name of 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile (CID 121342273) is 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile.
What is the SMILES notation for 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile?
The canonical SMILES for 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile is C=C1/C=C\C=C/CN(c2nc(C#N)c3ccc(C(C)(C)C)cc3n2)c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.
What is the InChIKey of 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile?
The InChIKey is SOAQAWWERJLBOI-QXFGSWAMSA-N. The full InChI is InChI=1S/C44H35N5/c1-29-13-7-6-12-24-48(43-46-38-27-32(44(2,3)4)20-22-36(38)39(28-45)47-43)40-23-19-30(25-37(29)40)31-18-21-35-34-16-10-11-17-41(34)49(42(35)26-31)33-14-8-5-9-15-33/h5-23,25-27H,1,24H2,2-4H3/b12-6-,13-7-.
What are the key properties of 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile?
7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile has a molecular weight of 633.80 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile is sourced from PubChem (CID 121342273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).