4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

C68H30N12 — CID 153455460

IUPAC4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cccc(C#N)c2-c2ncccc2-n2c3ccc(-c4ccc(C#N)cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
InChIInChI=1S/C68H30N12/c1-74-49-16-20-52(48(29-49)39-73)43-12-22-61-55(31-43)57-33-45(54-21-17-50(75-2)34-60(54)77-4)14-24-62(57)79(61)65-8-5-7-46(37-71)67(65)68-66(9-6-26-78-68)80-63-23-13-42(51-18-10-40(35-69)27-47(51)38-72)30-56(63)58-32-44(15-25-64(58)80)53-19-11-41(36-70)28-59(53)76-3/h5-34H
InChIKeyRCTBKSFERDPRRW-UHFFFAOYSA-N
MW1015.07 g/mol
LogP17.17
Rot. Bonds7

About 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153455460) has the molecular formula C68H30N12 and a molecular weight of 1015.07 g/mol. Its IUPAC name is 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID153455460
Molecular FormulaC68H30N12
Molecular Weight1015.07 g/mol
Exact Mass1014.27
IUPAC Name4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cccc(C#N)c2-c2ncccc2-n2c3ccc(-c4ccc(C#N)cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
InChIInChI=1S/C68H30N12/c1-74-49-16-20-52(48(29-49)39-73)43-12-22-61-55(31-43)57-33-45(54-21-17-50(75-2)34-60(54)77-4)14-24-62(57)79(61)65-8-5-7-46(37-71)67(65)68-66(9-6-26-78-68)80-63-23-13-42(51-18-10-40(35-69)27-47(51)38-72)30-56(63)58-32-44(15-25-64(58)80)53-19-11-41(36-70)28-59(53)76-3/h5-34H
InChIKeyRCTBKSFERDPRRW-UHFFFAOYSA-N
XLogP17.17
TPSA159.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.07
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 153455433
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 153455511
2-[3-[3-(4-cyanophenyl)carbazol-9-yl]-2-pyridinyl]-3-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153455468
4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 159537688
2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739754
4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153486616
4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155636603
4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 160533574
3-[3-(2-cyanophenyl)carbazol-9-yl]-2-[3-[3-(2-cyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495063
4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 153486381
4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 140846660
4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161184539

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 153455460) is 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cccc(C#N)c2-c2ncccc2-n2c3ccc(-c4ccc(C#N)cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.
What is the InChIKey of 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is RCTBKSFERDPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H30N12/c1-74-49-16-20-52(48(29-49)39-73)43-12-22-61-55(31-43)57-33-45(54-21-17-50(75-2)34-60(54)77-4)14-24-62(57)79(61)65-8-5-7-46(37-71)67(65)68-66(9-6-26-78-68)80-63-23-13-42(51-18-10-40(35-69)27-47(51)38-72)30-56(63)58-32-44(15-25-64(58)80)53-19-11-41(36-70)28-59(53)76-3/h5-34H.
What are the key properties of 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?
4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1015.07 g/mol, XLogP of 17.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[2-[2-cyano-6-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]-3-pyridinyl]-6-(4-cyano-2-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153455460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).