5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

C68H39N7 — CID 162486211

IUPAC5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c([N+]#[C-])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
InChIInChI=1S/C68H39N7/c1-70-64-65(75-59-38-20-12-30-50(59)63-61(75)40-39-60-62(63)49-29-11-19-37-58(49)71(60)42-21-3-2-4-22-42)51(41-69)66(72-52-31-13-5-23-43(52)44-24-6-14-32-53(44)72)68(74-56-35-17-9-27-47(56)48-28-10-18-36-57(48)74)67(64)73-54-33-15-7-25-45(54)46-26-8-16-34-55(46)73/h2-40H/i5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,31D,32D,33D,34D,35D,36D
InChIKeyHFJFUNBOLCAEDX-CSEYGLKQSA-N
MW978.26 g/mol
LogP17.59
Rot. Bonds5

About 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (PubChem CID 162486211) has the molecular formula C68H39N7 and a molecular weight of 978.26 g/mol. Its IUPAC name is 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

Molecular Properties

Compound Name5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
PubChem CID162486211
Molecular FormulaC68H39N7
Molecular Weight978.26 g/mol
Exact Mass977.48
IUPAC Name5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c([N+]#[C-])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
InChIInChI=1S/C68H39N7/c1-70-64-65(75-59-38-20-12-30-50(59)63-61(75)40-39-60-62(63)49-29-11-19-37-58(49)71(60)42-21-3-2-4-22-42)51(41-69)66(72-52-31-13-5-23-43(52)44-24-6-14-32-53(44)72)68(74-56-35-17-9-27-47(56)48-28-10-18-36-57(48)74)67(64)73-54-33-15-7-25-45(54)46-26-8-16-34-55(46)73/h2-40H/i5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,31D,32D,33D,34D,35D,36D
InChIKeyHFJFUNBOLCAEDX-CSEYGLKQSA-N
XLogP17.59
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.26
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile with MolForge

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Related Compounds

2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 162486195
3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile
CID 164927520
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 166566883
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole;2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 160940541
2,4,5-tri(carbazol-9-yl)-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166855757
3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 166566951

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The IUPAC name of 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (CID 162486211) is 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.
What is the SMILES notation for 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The canonical SMILES for 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c([N+]#[C-])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21.
What is the InChIKey of 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The InChIKey is HFJFUNBOLCAEDX-CSEYGLKQSA-N. The full InChI is InChI=1S/C68H39N7/c1-70-64-65(75-59-38-20-12-30-50(59)63-61(75)40-39-60-62(63)49-29-11-19-37-58(49)71(60)42-21-3-2-4-22-42)51(41-69)66(72-52-31-13-5-23-43(52)44-24-6-14-32-53(44)72)68(74-56-35-17-9-27-47(56)48-28-10-18-36-57(48)74)67(64)73-54-33-15-7-25-45(54)46-26-8-16-34-55(46)73/h2-40H/i5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,31D,32D,33D,34D,35D,36D.
What are the key properties of 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile has a molecular weight of 978.26 g/mol, XLogP of 17.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is sourced from PubChem (CID 162486211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).