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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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