9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

C43H23N5S — CID 139574956

IUPAC9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6sc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C43H23N5S/c44-24-26-14-17-38-36(21-26)32-9-1-3-11-37(32)47(38)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-39-12-6-18-46-41(39)35-16-15-34-33-10-2-4-13-40(33)49-43(34)42(35)48/h1-23H
InChIKeyBPBIJKWZTAPSNE-UHFFFAOYSA-N
MW641.76 g/mol
LogP11.05
Rot. Bonds3

About 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139574956) has the molecular formula C43H23N5S and a molecular weight of 641.76 g/mol. Its IUPAC name is 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID139574956
Molecular FormulaC43H23N5S
Molecular Weight641.76 g/mol
Exact Mass641.17
IUPAC Name9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6sc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C43H23N5S/c44-24-26-14-17-38-36(21-26)32-9-1-3-11-37(32)47(38)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-39-12-6-18-46-41(39)35-16-15-34-33-10-2-4-13-40(33)49-43(34)42(35)48/h1-23H
InChIKeyBPBIJKWZTAPSNE-UHFFFAOYSA-N
XLogP11.05
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3-[3-(20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575307
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 177276929
9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 153437521
9-[3-[3-(20-phenyl-5,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-10-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575294
9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575308
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile
CID 153437513
9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575283
8-carbazol-9-yl-9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958991
3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 159027276
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 139574956) is 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6sc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is BPBIJKWZTAPSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N5S/c44-24-26-14-17-38-36(21-26)32-9-1-3-11-37(32)47(38)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-39-12-6-18-46-41(39)35-16-15-34-33-10-2-4-13-40(33)49-43(34)42(35)48/h1-23H.
What are the key properties of 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 641.76 g/mol, XLogP of 11.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139574956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).