2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C44H23F2N5 — CID 118927757

IUPAC2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c(C#N)c1-n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C44H23F2N5/c45-27-15-20-39-34(22-27)35-23-28(46)16-21-40(35)50(39)42-26(24-47)14-19-41(36(42)25-48)51-38-13-7-5-11-31(38)33-18-17-32-30-10-4-6-12-37(30)49(43(32)44(33)51)29-8-2-1-3-9-29/h1-23H
InChIKeyOAYMRSAKVZRBNS-UHFFFAOYSA-N
MW659.70 g/mol
LogP11.00
Rot. Bonds3

About 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 118927757) has the molecular formula C44H23F2N5 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
PubChem CID118927757
Molecular FormulaC44H23F2N5
Molecular Weight659.70 g/mol
Exact Mass659.19
IUPAC Name2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c(C#N)c1-n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C44H23F2N5/c45-27-15-20-39-34(22-27)35-23-28(46)16-21-40(35)50(39)42-26(24-47)14-19-41(36(42)25-48)51-38-13-7-5-11-31(38)33-18-17-32-30-10-4-6-12-37(30)49(43(32)44(33)51)29-8-2-1-3-9-29/h1-23H
InChIKeyOAYMRSAKVZRBNS-UHFFFAOYSA-N
XLogP11.00
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzo[b]carbazol-5-yl-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121329133
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
3,4-bis(5-phenylindolo[3,2-b]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 166572147
4-(5-phenylindolo[3,2-c]carbazol-12-yl)naphthalene-1-carbonitrile
CID 170268509
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 166856107
1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
CID 155131662
2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 163559346
2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368747
2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418402
2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572232

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 118927757) is 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c(C#N)c1-n1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is OAYMRSAKVZRBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F2N5/c45-27-15-20-39-34(22-27)35-23-28(46)16-21-40(35)50(39)42-26(24-47)14-19-41(36(42)25-48)51-38-13-7-5-11-31(38)33-18-17-32-30-10-4-6-12-37(30)49(43(32)44(33)51)29-8-2-1-3-9-29/h1-23H.
What are the key properties of 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 659.70 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-difluorocarbazol-9-yl)-4-(11-phenylindolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118927757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).