4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline

C48H32N4 — CID 118506903

IUPAC4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5cc(-c6cc7ccccc7c7ccccc67)ccc5n(-c5ncccn5)c4c3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-3-13-37(14-4-1)51(38-15-5-2-6-16-38)39-24-20-33(21-25-39)34-22-26-43-45-31-36(23-27-46(45)52(47(43)32-34)48-49-28-11-29-50-48)44-30-35-12-7-8-17-40(35)41-18-9-10-19-42(41)44/h1-32H
InChIKeyNXSWPLVOSDPRNU-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.68
Rot. Bonds6

About 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline

4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline (PubChem CID 118506903) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline
PubChem CID118506903
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5cc(-c6cc7ccccc7c7ccccc67)ccc5n(-c5ncccn5)c4c3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-3-13-37(14-4-1)51(38-15-5-2-6-16-38)39-24-20-33(21-25-39)34-22-26-43-45-31-36(23-27-46(45)52(47(43)32-34)48-49-28-11-29-50-48)44-30-35-12-7-8-17-40(35)41-18-9-10-19-42(41)44/h1-32H
InChIKeyNXSWPLVOSDPRNU-UHFFFAOYSA-N
XLogP12.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-phenylphenyl)-3-(9-pyrimidin-2-ylcarbazol-3-yl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(6-phenyl-9-pyrimidin-2-ylcarbazol-3-yl)phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-pyrimidin-2-ylcarbazol-2-yl)phenyl]aniline
CID 157152795
4-phenyl-N-(4-phenylphenyl)-N-[4-(9-pyrimidin-2-ylcarbazol-2-yl)phenyl]aniline
CID 118506897
N-[4-(6-phenanthren-9-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N,4-diphenylaniline
CID 89491984
4-(6-phenanthren-9-ylnaphthalen-2-yl)-N,N-diphenylaniline;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 158840520
4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 142424808
4-(4-carbazol-9-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline;4-(4-carbazol-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 159415569
N-[4-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(9-pyrimidin-2-ylcarbazol-3-yl)phenyl]phenyl]aniline
CID 158952641
N-(4-carbazol-9-ylphenyl)-3-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146580585
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N,4-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 89213030
4-[2-(6,9-diphenylcarbazol-2-yl)phenyl]-N,N-diphenylaniline
CID 118337175
N-(4-phenanthren-9-ylphenyl)-N,9-diphenylcarbazol-3-amine
CID 89251617
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 118506873

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline (CID 118506903) is 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5cc(-c6cc7ccccc7c7ccccc67)ccc5n(-c5ncccn5)c4c3)cc2)cc1.
What is the InChIKey of 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline?
The InChIKey is NXSWPLVOSDPRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-3-13-37(14-4-1)51(38-15-5-2-6-16-38)39-24-20-33(21-25-39)34-22-26-43-45-31-36(23-27-46(45)52(47(43)32-34)48-49-28-11-29-50-48)44-30-35-12-7-8-17-40(35)41-18-9-10-19-42(41)44/h1-32H.
What are the key properties of 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline?
4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline has a molecular weight of 664.81 g/mol, XLogP of 12.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 118506903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).