9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile

C50H27N7 — CID 20781591

IUPAC9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(N(c2ccc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H27N7/c1-53-36-10-23-49-45(28-36)46-29-37(54-2)11-24-50(46)57(49)41-19-15-39(16-20-41)55(42-12-9-34-5-3-4-6-35(34)27-42)38-13-17-40(18-14-38)56-47-21-7-32(30-51)25-43(47)44-26-33(31-52)8-22-48(44)56/h3-29H
InChIKeyKTGKIRSSFQWDKX-UHFFFAOYSA-N
MW725.81 g/mol
LogP13.35
Rot. Bonds5

About 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile

9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 20781591) has the molecular formula C50H27N7 and a molecular weight of 725.81 g/mol. Its IUPAC name is 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID20781591
Molecular FormulaC50H27N7
Molecular Weight725.81 g/mol
Exact Mass725.23
IUPAC Name9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(N(c2ccc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H27N7/c1-53-36-10-23-49-45(28-36)46-29-37(54-2)11-24-50(46)57(49)41-19-15-39(16-20-41)55(42-12-9-34-5-3-4-6-35(34)27-42)38-13-17-40(18-14-38)56-47-21-7-32(30-51)25-43(47)44-26-33(31-52)8-22-48(44)56/h3-29H
InChIKeyKTGKIRSSFQWDKX-UHFFFAOYSA-N
XLogP13.35
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
CID 156626050
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;1-N,4-N-bis(4-methoxyphenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 161201795
22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
CID 140758187
4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
4-[3-[N-naphthalen-2-yl-4-(4-triphenylgermylphenyl)anilino]carbazol-9-yl]benzonitrile
CID 140704670
4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 88953993
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 59357250
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile
CID 123940722
3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile
CID 140638985
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile (CID 20781591) is 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(N(c2ccc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is KTGKIRSSFQWDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N7/c1-53-36-10-23-49-45(28-36)46-29-37(54-2)11-24-50(46)57(49)41-19-15-39(16-20-41)55(42-12-9-34-5-3-4-6-35(34)27-42)38-13-17-40(18-14-38)56-47-21-7-32(30-51)25-43(47)44-26-33(31-52)8-22-48(44)56/h3-29H.
What are the key properties of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 725.81 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 20781591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).