9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile

C56H37BN6 — CID 174063043

IUPAC9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)C6C=CC=CC6)cc3c54)c12
InChIInChI=1S/C56H37BN6/c58-36-38-17-15-27-46-47-28-16-18-39(37-59)55(47)63(54(38)46)57-50-29-13-14-30-53(50)62-52-32-31-44(60(40-19-5-1-6-20-40)41-21-7-2-8-22-41)33-48(52)49-34-45(35-51(57)56(49)62)61(42-23-9-3-10-24-42)43-25-11-4-12-26-43/h1-25,27-35,43H,26H2
InChIKeyGYZSXXXRIBAMFC-UHFFFAOYSA-N
MW804.77 g/mol
LogP12.09
Rot. Bonds7

About 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile

9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile (PubChem CID 174063043) has the molecular formula C56H37BN6 and a molecular weight of 804.77 g/mol. Its IUPAC name is 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile.

Molecular Properties

Compound Name9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
PubChem CID174063043
Molecular FormulaC56H37BN6
Molecular Weight804.77 g/mol
Exact Mass804.32
IUPAC Name9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)C6C=CC=CC6)cc3c54)c12
InChIInChI=1S/C56H37BN6/c58-36-38-17-15-27-46-47-28-16-18-39(37-59)55(47)63(54(38)46)57-50-29-13-14-30-53(50)62-52-32-31-44(60(40-19-5-1-6-20-40)41-21-7-2-8-22-41)33-48(52)49-34-45(35-51(57)56(49)62)61(42-23-9-3-10-24-42)43-25-11-4-12-26-43/h1-25,27-35,43H,26H2
InChIKeyGYZSXXXRIBAMFC-UHFFFAOYSA-N
XLogP12.09
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.77
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile with MolForge

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Related Compounds

9-[5,10-di(carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 156881592
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
5-N,5-N,10-N,10-N-tetraphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-5,10-diamine
CID 168759776
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
CID 156881543
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881578
4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)anilino)benzonitrile
CID 70885552
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121324500

Frequently Asked Questions

What is the IUPAC name of 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile?
The IUPAC name of 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile (CID 174063043) is 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile.
What is the SMILES notation for 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile?
The canonical SMILES for 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile is N#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)C6C=CC=CC6)cc3c54)c12.
What is the InChIKey of 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile?
The InChIKey is GYZSXXXRIBAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37BN6/c58-36-38-17-15-27-46-47-28-16-18-39(37-59)55(47)63(54(38)46)57-50-29-13-14-30-53(50)62-52-32-31-44(60(40-19-5-1-6-20-40)41-21-7-2-8-22-41)33-48(52)49-34-45(35-51(57)56(49)62)61(42-23-9-3-10-24-42)43-25-11-4-12-26-43/h1-25,27-35,43H,26H2.
What are the key properties of 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile?
9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile has a molecular weight of 804.77 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile is sourced from PubChem (CID 174063043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).