5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C71H32N12 — CID 161338330

IUPAC5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc([N+]#[C-])cc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5ccc(C)cc5C#N)cc4-n4c5cc(-c6cc(C#N)cc(C#N)c6)ccc5c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C71H32N12/c1-41-7-12-59(54(17-41)40-76)64-34-70(82-66-29-46(50-19-42(36-72)18-43(20-50)37-73)8-13-60(66)61-14-9-47(30-67(61)82)51-21-44(38-74)23-55(25-51)77-2)71(35-65(64)81-6)83-68-31-48(52-22-45(39-75)24-56(26-52)78-3)10-15-62(68)63-16-11-49(32-69(63)83)53-27-57(79-4)33-58(28-53)80-5/h7-35H,1H3
InChIKeyKKCIEARHRZDVHF-UHFFFAOYSA-N
MW1053.12 g/mol
LogP18.64
Rot. Bonds7

About 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 161338330) has the molecular formula C71H32N12 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID161338330
Molecular FormulaC71H32N12
Molecular Weight1053.12 g/mol
Exact Mass1052.29
IUPAC Name5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc([N+]#[C-])cc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5ccc(C)cc5C#N)cc4-n4c5cc(-c6cc(C#N)cc(C#N)c6)ccc5c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C71H32N12/c1-41-7-12-59(54(17-41)40-76)64-34-70(82-66-29-46(50-19-42(36-72)18-43(20-50)37-73)8-13-60(66)61-14-9-47(30-67(61)82)51-21-44(38-74)23-55(25-51)77-2)71(35-65(64)81-6)83-68-31-48(52-22-45(39-75)24-56(26-52)78-3)10-15-62(68)63-16-11-49(32-69(63)83)53-27-57(79-4)33-58(28-53)80-5/h7-35H,1H3
InChIKeyKKCIEARHRZDVHF-UHFFFAOYSA-N
XLogP18.64
TPSA150.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.12
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile
CID 161252302
5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 140846695
5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-(3-isocyanophenyl)phenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile;4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-(3-isocyanophenyl)phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161061923
2-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153302718
4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302987
2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153303197
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516
2-[2-isocyano-4,5-bis[2-(4-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
CID 153302736
3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile
CID 160700322
2-[2,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153302748
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
CID 157071593

Frequently Asked Questions

What is the IUPAC name of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 161338330) is 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc([N+]#[C-])cc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5ccc(C)cc5C#N)cc4-n4c5cc(-c6cc(C#N)cc(C#N)c6)ccc5c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc54)c3c2)c1.
What is the InChIKey of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is KKCIEARHRZDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H32N12/c1-41-7-12-59(54(17-41)40-76)64-34-70(82-66-29-46(50-19-42(36-72)18-43(20-50)37-73)8-13-60(66)61-14-9-47(30-67(61)82)51-21-44(38-74)23-55(25-51)77-2)71(35-65(64)81-6)83-68-31-48(52-22-45(39-75)24-56(26-52)78-3)10-15-62(68)63-16-11-49(32-69(63)83)53-27-57(79-4)33-58(28-53)80-5/h7-35H,1H3.
What are the key properties of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1053.12 g/mol, XLogP of 18.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 161338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).