4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile

C76H40N8 — CID 155450666

IUPAC4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5c(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)ccc(C#N)c5C#N)cc4ccc32)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C76H40N8/c77-41-50-30-37-70(75(60(50)43-79)83-62-21-9-5-17-55(62)56-18-6-10-22-63(56)83)81-65-24-12-8-20-58(65)72-54-32-25-47(39-49(54)29-36-67(72)81)48-28-33-66-59(40-48)57-19-7-11-23-64(57)84(66)76-61(44-80)51(42-78)31-38-71(76)82-68-34-26-45-13-1-3-15-52(45)73(68)74-53-16-4-2-14-46(53)27-35-69(74)82/h1-40H
InChIKeyPDOIWAHUACNQEB-UHFFFAOYSA-N
MW1065.21 g/mol
LogP18.69
Rot. Bonds5

About 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile

4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 155450666) has the molecular formula C76H40N8 and a molecular weight of 1065.21 g/mol. Its IUPAC name is 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID155450666
Molecular FormulaC76H40N8
Molecular Weight1065.21 g/mol
Exact Mass1064.34
IUPAC Name4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5c(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)ccc(C#N)c5C#N)cc4ccc32)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C76H40N8/c77-41-50-30-37-70(75(60(50)43-79)83-62-21-9-5-17-55(62)56-18-6-10-22-63(56)83)81-65-24-12-8-20-58(65)72-54-32-25-47(39-49(54)29-36-67(72)81)48-28-33-66-59(40-48)57-19-7-11-23-64(57)84(66)76-61(44-80)51(42-78)31-38-71(76)82-68-34-26-45-13-1-3-15-52(45)73(68)74-53-16-4-2-14-46(53)27-35-69(74)82/h1-40H
InChIKeyPDOIWAHUACNQEB-UHFFFAOYSA-N
XLogP18.69
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.21
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

2-benzo[c]carbazol-7-yl-3-[3-[7-(5-benzo[c]carbazol-7-yl-2,4-dicyanophenyl)benzo[c]carbazol-10-yl]benzo[c]carbazol-7-yl]benzene-1,4-dicarbonitrile
CID 155449841
5-benzo[c]carbazol-7-yl-4-(3-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 144765572
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-3-(3,6-diphenylcarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 121324579
3-carbazol-9-yl-4-methyl-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 121307289
2-benzo[c]carbazol-7-yl-5-[10-[4-(2-phenylpropan-2-yl)phenyl]benzo[c]carbazol-7-yl]benzene-1,4-dicarbonitrile
CID 155417153
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
CID 121329042
4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349
3,4-bis(5-phenylindolo[3,2-b]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 166572147
3-carbazol-9-yl-4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,2-dicarbonitrile
CID 121324643

Frequently Asked Questions

What is the IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile (CID 155450666) is 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5c(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)ccc(C#N)c5C#N)cc4ccc32)c(-n2c3ccccc3c3ccccc32)c1C#N.
What is the InChIKey of 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is PDOIWAHUACNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40N8/c77-41-50-30-37-70(75(60(50)43-79)83-62-21-9-5-17-55(62)56-18-6-10-22-63(56)83)81-65-24-12-8-20-58(65)72-54-32-25-47(39-49(54)29-36-67(72)81)48-28-33-66-59(40-48)57-19-7-11-23-64(57)84(66)76-61(44-80)51(42-78)31-38-71(76)82-68-34-26-45-13-1-3-15-52(45)73(68)74-53-16-4-2-14-46(53)27-35-69(74)82/h1-40H.
What are the key properties of 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile?
4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile has a molecular weight of 1065.21 g/mol, XLogP of 18.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 155450666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).