11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole

C134H81N13O2 — CID 159287365

IUPAC11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/2C47H28N4O.C40H25N5/c1-48-39-21-11-8-18-35(39)32-26-33(41-29-40(30-14-4-2-5-15-30)49-47(50-41)31-16-6-3-7-17-31)28-34(27-32)51-42-22-12-9-20-38(42)45-43(51)25-24-37-36-19-10-13-23-44(36)52-46(37)45;1-48-40-21-11-8-18-35(40)32-24-33(42-29-41(30-14-4-2-5-15-30)49-47(50-42)31-16-6-3-7-17-31)26-34(25-32)51-43-22-12-9-19-36(43)38-28-46-39(27-44(38)51)37-20-10-13-23-45(37)52-46;1-41-35-21-11-8-18-32(35)29-24-30(26-31(25-29)45-36-22-12-9-19-33(36)34-20-10-13-23-37(34)45)40-43-38(27-14-4-2-5-15-27)42-39(44-40)28-16-6-3-7-17-28/h2*2-29H;2-26H
InChIKeyKZRHGXCWGBROCT-UHFFFAOYSA-N
MW1905.21 g/mol
LogP35.57
Rot. Bonds15

About 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole

11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole (PubChem CID 159287365) has the molecular formula C134H81N13O2 and a molecular weight of 1905.21 g/mol. Its IUPAC name is 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole.

Molecular Properties

Compound Name11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
PubChem CID159287365
Molecular FormulaC134H81N13O2
Molecular Weight1905.21 g/mol
Exact Mass1903.66
IUPAC Name11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/2C47H28N4O.C40H25N5/c1-48-39-21-11-8-18-35(39)32-26-33(41-29-40(30-14-4-2-5-15-30)49-47(50-41)31-16-6-3-7-17-31)28-34(27-32)51-42-22-12-9-20-38(42)45-43(51)25-24-37-36-19-10-13-23-44(36)52-46(37)45;1-48-40-21-11-8-18-35(40)32-24-33(42-29-41(30-14-4-2-5-15-30)49-47(50-42)31-16-6-3-7-17-31)26-34(25-32)51-43-22-12-9-19-36(43)38-28-46-39(27-44(38)51)37-20-10-13-23-45(37)52-46;1-41-35-21-11-8-18-32(35)29-24-30(26-31(25-29)45-36-22-12-9-19-33(36)34-20-10-13-23-37(34)45)40-43-38(27-14-4-2-5-15-27)42-39(44-40)28-16-6-3-7-17-28/h2*2-29H;2-26H
InChIKeyKZRHGXCWGBROCT-UHFFFAOYSA-N
XLogP35.57
TPSA144.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.21
LogP ≤ 535.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole with MolForge

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Related Compounds

12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922334
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole;9-[3-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 157374919
3-carbazol-9-yl-9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
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
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922472
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922395
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 140794299
5-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 161186083
15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 140957411
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
CID 140922146

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The IUPAC name of 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole (CID 159287365) is 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole.
What is the SMILES notation for 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The canonical SMILES for 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The InChIKey is KZRHGXCWGBROCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H28N4O.C40H25N5/c1-48-39-21-11-8-18-35(39)32-26-33(41-29-40(30-14-4-2-5-15-30)49-47(50-41)31-16-6-3-7-17-31)28-34(27-32)51-42-22-12-9-20-38(42)45-43(51)25-24-37-36-19-10-13-23-44(36)52-46(37)45;1-48-40-21-11-8-18-35(40)32-24-33(42-29-41(30-14-4-2-5-15-30)49-47(50-42)31-16-6-3-7-17-31)26-34(25-32)51-43-22-12-9-19-36(43)38-28-46-39(27-44(38)51)37-20-10-13-23-45(37)52-46;1-41-35-21-11-8-18-32(35)29-24-30(26-31(25-29)45-36-22-12-9-19-33(36)34-20-10-13-23-37(34)45)40-43-38(27-14-4-2-5-15-27)42-39(44-40)28-16-6-3-7-17-28/h2*2-29H;2-26H.
What are the key properties of 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole has a molecular weight of 1905.21 g/mol, XLogP of 35.57, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole is sourced from PubChem (CID 159287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).