5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile

C47H27N7 — CID 162426491

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c(C#N)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H27N7/c1-49-39-28-42(32(29-48)25-38(39)47-51-45(30-15-5-2-6-16-30)50-46(52-47)31-17-7-3-8-18-31)54-41-24-14-12-22-35(41)37-26-43-36(27-44(37)54)34-21-11-13-23-40(34)53(43)33-19-9-4-10-20-33/h2-28H
InChIKeyNLOKAVZXRVPCPW-UHFFFAOYSA-N
MW689.78 g/mol
LogP11.49
Rot. Bonds5

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile (PubChem CID 162426491) has the molecular formula C47H27N7 and a molecular weight of 689.78 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
PubChem CID162426491
Molecular FormulaC47H27N7
Molecular Weight689.78 g/mol
Exact Mass689.23
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c(C#N)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H27N7/c1-49-39-28-42(32(29-48)25-38(39)47-51-45(30-15-5-2-6-16-30)50-46(52-47)31-17-7-3-8-18-31)54-41-24-14-12-22-35(41)37-26-43-36(27-44(37)54)34-21-11-13-23-40(34)53(43)33-19-9-4-10-20-33/h2-28H
InChIKeyNLOKAVZXRVPCPW-UHFFFAOYSA-N
XLogP11.49
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 140731437
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138
2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanobenzonitrile;2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanobenzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(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)benzonitrile
CID 163629903
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile
CID 140779438
2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
11-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-b]carbazole;ethane
CID 144644723
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
CID 155628167
4-isocyano-2,5-bis(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 153461867
4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile
CID 153462703

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile (CID 162426491) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)c(C#N)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
The InChIKey is NLOKAVZXRVPCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7/c1-49-39-28-42(32(29-48)25-38(39)47-51-45(30-15-5-2-6-16-30)50-46(52-47)31-17-7-3-8-18-31)54-41-24-14-12-22-35(41)37-26-43-36(27-44(37)54)34-21-11-13-23-40(34)53(43)33-19-9-4-10-20-33/h2-28H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile has a molecular weight of 689.78 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile is sourced from PubChem (CID 162426491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).