9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine

C53H35N5 — CID 140922146

IUPAC9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccccc4)cc32)c1
InChIInChI=1S/C53H35N5/c1-54-48-28-16-14-26-45(48)39-32-40(50-36-49(37-18-6-2-7-19-37)55-53(56-50)38-20-8-3-9-21-38)34-44(33-39)58-51-29-17-15-27-46(51)47-31-30-43(35-52(47)58)57(41-22-10-4-11-23-41)42-24-12-5-13-25-42/h2-36H
InChIKeyNFWDUCSKMIFDJD-UHFFFAOYSA-N
MW741.90 g/mol
LogP14.26
Rot. Bonds8

About 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine (PubChem CID 140922146) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine.

Molecular Properties

Compound Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
PubChem CID140922146
Molecular FormulaC53H35N5
Molecular Weight741.90 g/mol
Exact Mass741.29
IUPAC Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccccc4)cc32)c1
InChIInChI=1S/C53H35N5/c1-54-48-28-16-14-26-45(48)39-32-40(50-36-49(37-18-6-2-7-19-37)55-53(56-50)38-20-8-3-9-21-38)34-44(33-39)58-51-29-17-15-27-46(51)47-31-30-43(35-52(47)58)57(41-22-10-4-11-23-41)42-24-12-5-13-25-42/h2-36H
InChIKeyNFWDUCSKMIFDJD-UHFFFAOYSA-N
XLogP14.26
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922395
3-carbazol-9-yl-9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922472
9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922445
12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
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
9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;9-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 159286250
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 140922422

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine?
The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine (CID 140922146) is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine.
What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine?
The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccccc4)cc32)c1.
What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine?
The InChIKey is NFWDUCSKMIFDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c1-54-48-28-16-14-26-45(48)39-32-40(50-36-49(37-18-6-2-7-19-37)55-53(56-50)38-20-8-3-9-21-38)34-44(33-39)58-51-29-17-15-27-46(51)47-31-30-43(35-52(47)58)57(41-22-10-4-11-23-41)42-24-12-5-13-25-42/h2-36H.
What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine?
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine has a molecular weight of 741.90 g/mol, XLogP of 14.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine is sourced from PubChem (CID 140922146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).