2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline

C54H39N — CID 167235532

IUPAC2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
SMILESC1=CCCC(c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)=C1
InChIInChI=1S/C54H39N/c1-3-12-38(13-4-1)39-24-30-47(31-25-39)55(48-32-26-40(27-33-48)44-28-34-52-45(36-44)23-22-43-17-8-10-20-50(43)52)54-37-46(29-35-53(54)42-14-5-2-6-15-42)51-21-11-18-41-16-7-9-19-49(41)51/h1-5,7-14,16-37H,6,15H2
InChIKeyFUFZBIYAKBZPFZ-UHFFFAOYSA-N
MW701.91 g/mol
LogP15.35
Rot. Bonds7

About 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline

2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 167235532) has the molecular formula C54H39N and a molecular weight of 701.91 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID167235532
Molecular FormulaC54H39N
Molecular Weight701.91 g/mol
Exact Mass701.31
IUPAC Name2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
SMILESC1=CCCC(c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)=C1
InChIInChI=1S/C54H39N/c1-3-12-38(13-4-1)39-24-30-47(31-25-39)55(48-32-26-40(27-33-48)44-28-34-52-45(36-44)23-22-43-17-8-10-20-50(43)52)54-37-46(29-35-53(54)42-14-5-2-6-15-42)51-21-11-18-41-16-7-9-19-49(41)51/h1-5,7-14,16-37H,6,15H2
InChIKeyFUFZBIYAKBZPFZ-UHFFFAOYSA-N
XLogP15.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 515.35
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-(2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167235034
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
2,5-dinaphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167234726
5-phenanthren-1-yl-2-phenyl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167236645
2,5-dinaphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167235226
N-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167234570
5-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 167235721
2-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-5-phenyl-N-(4-phenylphenyl)aniline
CID 174305065
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
5-naphthalen-2-yl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 167235270
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
5-naphthalen-1-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N,2-diphenylaniline
CID 167236235

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline (CID 167235532) is 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline is C1=CCCC(c2ccc(-c3cccc4ccccc34)cc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is FUFZBIYAKBZPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N/c1-3-12-38(13-4-1)39-24-30-47(31-25-39)55(48-32-26-40(27-33-48)44-28-34-52-45(36-44)23-22-43-17-8-10-20-50(43)52)54-37-46(29-35-53(54)42-14-5-2-6-15-42)51-21-11-18-41-16-7-9-19-49(41)51/h1-5,7-14,16-37H,6,15H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline?
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 701.91 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167235532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).