9-[3-cyano-5-[3-(20-oxa-3,5-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

C43H23N5O — CID 139574885

IUPAC9-[3-cyano-5-[3-(20-oxa-3,5-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(-n3c4ncccc4c4ccc5c6ccccc6oc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C43H23N5O/c44-24-26-14-17-39-37(21-26)32-9-1-3-12-38(32)47(39)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-41-34(36-11-6-18-46-43(36)48)15-16-35-33-10-2-4-13-40(33)49-42(35)41/h1-23H
InChIKeyOPARKRJFNCRIFQ-UHFFFAOYSA-N
MW625.69 g/mol
LogP10.59
Rot. Bonds3

About 9-[3-cyano-5-[3-(20-oxa-3,5-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-oxa-3,5-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 139574885) has the molecular formula C43H23N5O and a molecular weight of 625.69 g/mol. Its IUPAC name is 9-[3-cyano-5-[3-(20-oxa-3,5-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-oxa-3,5-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 CID139574885
Molecular FormulaC43H23N5O
Molecular Weight625.69 g/mol
Exact Mass625.19
IUPAC Name9-[3-cyano-5-[3-(20-oxa-3,5-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(-n3c4ncccc4c4ccc5c6ccccc6oc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C43H23N5O/c44-24-26-14-17-39-37(21-26)32-9-1-3-12-38(32)47(39)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-41-34(36-11-6-18-46-43(36)48)15-16-35-33-10-2-4-13-40(33)49-42(35)41/h1-23H
InChIKeyOPARKRJFNCRIFQ-UHFFFAOYSA-N
XLogP10.59
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[3-cyano-5-[3-(20-oxa-3,5-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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Related Compounds

9-[3-[3-(20-oxa-3,5-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 139574412
9-[3-cyano-5-[3-(20-oxa-3,6-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 139574947
9-[3-[3-(20-oxa-7,9-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 139574415
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
8-carbazol-9-yl-9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958991
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 129291264
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-[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-oxa-3,5-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-oxa-3,5-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 139574885) is 9-[3-cyano-5-[3-(20-oxa-3,5-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-oxa-3,5-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-oxa-3,5-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(-n3c4ncccc4c4ccc5c6ccccc6oc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-cyano-5-[3-(20-oxa-3,5-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 OPARKRJFNCRIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N5O/c44-24-26-14-17-39-37(21-26)32-9-1-3-12-38(32)47(39)31-20-27(25-45)19-29(23-31)28-7-5-8-30(22-28)48-41-34(36-11-6-18-46-43(36)48)15-16-35-33-10-2-4-13-40(33)49-42(35)41/h1-23H.
What are the key properties of 9-[3-cyano-5-[3-(20-oxa-3,5-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-oxa-3,5-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 625.69 g/mol, XLogP of 10.59, 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-oxa-3,5-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 139574885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).