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

C47H32N4S — CID 118518536

IUPAC4-[(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
SMILESC=C1/C=C\C=C/CN(c2ccccc2)c2ccc(-c3cc4c(cn3)sc3cnc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)cc21
InChIInChI=1S/C47H32N4S/c1-31-13-5-4-12-24-50(34-14-6-2-7-15-34)43-22-20-32(25-37(31)43)41-27-39-40-28-42(49-30-47(40)52-46(39)29-48-41)33-21-23-45-38(26-33)36-18-10-11-19-44(36)51(45)35-16-8-3-9-17-35/h2-23,25-30H,1,24H2/b12-4-,13-5-
InChIKeyFFKADKAXWGVQQD-FQCPIAEUSA-N
MW684.87 g/mol
LogP12.55
Rot. Bonds4

About 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

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 (PubChem CID 118518536) has the molecular formula C47H32N4S and a molecular weight of 684.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID118518536
Molecular FormulaC47H32N4S
Molecular Weight684.87 g/mol
Exact Mass684.23
IUPAC Name4-[(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
SMILESC=C1/C=C\C=C/CN(c2ccccc2)c2ccc(-c3cc4c(cn3)sc3cnc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)cc21
InChIInChI=1S/C47H32N4S/c1-31-13-5-4-12-24-50(34-14-6-2-7-15-34)43-22-20-32(25-37(31)43)41-27-39-40-28-42(49-30-47(40)52-46(39)29-48-41)33-21-23-45-38(26-33)36-18-10-11-19-44(36)51(45)35-16-8-3-9-17-35/h2-23,25-30H,1,24H2/b12-4-,13-5-
InChIKeyFFKADKAXWGVQQD-FQCPIAEUSA-N
XLogP12.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(9,9-dimethylfluoren-2-yl)-3-[(3Z,5Z)-1-(9,9-dimethylfluoren-2-yl)-7-methylidene-2H-1-benzazonin-9-yl]carbazole
CID 130244452
3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
CID 118220695
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
7-tert-butyl-2-[(3Z,5Z)-7-methylidene-9-(9-phenylcarbazol-2-yl)-2H-1-benzazonin-1-yl]quinazoline-4-carbonitrile
CID 121342273
9-[3-[4-[3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 122666790
9-[3-[4-methyl-3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166750088
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118198571
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
9-phenyl-3-[5-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]-2-pyridinyl]carbazole
CID 56943928
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C=C\C=C/CN(c2ccccc2)c2ccc(-c3cc4c(cn3)sc3cnc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)cc21.
What is the InChIKey of 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?
The InChIKey is FFKADKAXWGVQQD-FQCPIAEUSA-N. The full InChI is InChI=1S/C47H32N4S/c1-31-13-5-4-12-24-50(34-14-6-2-7-15-34)43-22-20-32(25-37(31)43)41-27-39-40-28-42(49-30-47(40)52-46(39)29-48-41)33-21-23-45-38(26-33)36-18-10-11-19-44(36)51(45)35-16-8-3-9-17-35/h2-23,25-30H,1,24H2/b12-4-,13-5-.
What are the key properties of 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?
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 has a molecular weight of 684.87 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118518536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).