4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline

C54H37N — CID 170141753

IUPAC4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C54H37N/c1-4-13-38(14-5-1)40-23-28-46(29-24-40)55(47-21-12-20-43(36-47)39-15-6-2-7-16-39)48-30-34-51(54(37-48)41-17-8-3-9-18-41)45-26-31-50-44(35-45)27-33-52-49-22-11-10-19-42(49)25-32-53(50)52/h1-37H
InChIKeyQMPCXCUGTSKYKQ-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline

4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 170141753) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID170141753
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC Name4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C54H37N/c1-4-13-38(14-5-1)40-23-28-46(29-24-40)55(47-21-12-20-43(36-47)39-15-6-2-7-16-39)48-30-34-51(54(37-48)41-17-8-3-9-18-41)45-26-31-50-44(35-45)27-33-52-49-22-11-10-19-42(49)25-32-53(50)52/h1-37H
InChIKeyQMPCXCUGTSKYKQ-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-[3-(2,4-diphenylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 166659579
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172502599
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N-(3,4-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 177081123
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
4-[4-[4-[6-[4-(4-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)-3-phenylphenyl]anilino)phenyl]naphthalen-1-yl]phenyl]phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 146496903
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenanthren-1-ylphenyl)-4-phenylaniline
CID 164831815
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 170141753) is 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is QMPCXCUGTSKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-4-13-38(14-5-1)40-23-28-46(29-24-40)55(47-21-12-20-43(36-47)39-15-6-2-7-16-39)48-30-34-51(54(37-48)41-17-8-3-9-18-41)45-26-31-50-44(35-45)27-33-52-49-22-11-10-19-42(49)25-32-53(50)52/h1-37H.
What are the key properties of 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 699.90 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170141753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).