1,2-dinaphthalen-1-yl-3-phenyltriphenylene

C44H28 — CID 166133469

IUPAC1,2-dinaphthalen-1-yl-3-phenyltriphenylene
SMILESc1ccc(-c2cc3c4ccccc4c4ccccc4c3c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C44H28/c1-2-14-31(15-3-1)40-28-41-36-24-9-8-22-34(36)35-23-10-11-25-39(35)43(41)44(38-27-13-19-30-17-5-7-21-33(30)38)42(40)37-26-12-18-29-16-4-6-20-32(29)37/h1-28H
InChIKeyQURAOZXDCBNBRN-UHFFFAOYSA-N
MW556.71 g/mol
LogP12.45
Rot. Bonds3

About 1,2-dinaphthalen-1-yl-3-phenyltriphenylene

1,2-dinaphthalen-1-yl-3-phenyltriphenylene (PubChem CID 166133469) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1,2-dinaphthalen-1-yl-3-phenyltriphenylene.

Molecular Properties

Compound Name1,2-dinaphthalen-1-yl-3-phenyltriphenylene
PubChem CID166133469
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name1,2-dinaphthalen-1-yl-3-phenyltriphenylene
SMILESc1ccc(-c2cc3c4ccccc4c4ccccc4c3c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C44H28/c1-2-14-31(15-3-1)40-28-41-36-24-9-8-22-34(36)35-23-10-11-25-39(35)43(41)44(38-27-13-19-30-17-5-7-21-33(30)38)42(40)37-26-12-18-29-16-4-6-20-32(29)37/h1-28H
InChIKeyQURAOZXDCBNBRN-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dinaphthalen-1-yl-3-phenylchrysene
CID 166134369
1,3-diphenyl-2-(10-triphenylen-1-ylanthracen-9-yl)triphenylene
CID 171447302
10-naphthalen-1-yl-1-(3-naphthalen-1-ylphenyl)-9-(2-phenylphenyl)anthracene
CID 58323303
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
1,2-dinaphthalen-1-yltriphenylene
CID 166134407
2-chloro-1-naphthalen-1-yltriphenylene
CID 177294790
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
9-naphthalen-1-yl-24-(2-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642443
1,1'-biphenyl;1-(2-naphthalen-1-yl-3-phenylphenyl)naphthalene
CID 173119187
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
CID 59642854
21-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 156656861

Frequently Asked Questions

What is the IUPAC name of 1,2-dinaphthalen-1-yl-3-phenyltriphenylene?
The IUPAC name of 1,2-dinaphthalen-1-yl-3-phenyltriphenylene (CID 166133469) is 1,2-dinaphthalen-1-yl-3-phenyltriphenylene.
What is the SMILES notation for 1,2-dinaphthalen-1-yl-3-phenyltriphenylene?
The canonical SMILES for 1,2-dinaphthalen-1-yl-3-phenyltriphenylene is c1ccc(-c2cc3c4ccccc4c4ccccc4c3c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1.
What is the InChIKey of 1,2-dinaphthalen-1-yl-3-phenyltriphenylene?
The InChIKey is QURAOZXDCBNBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-2-14-31(15-3-1)40-28-41-36-24-9-8-22-34(36)35-23-10-11-25-39(35)43(41)44(38-27-13-19-30-17-5-7-21-33(30)38)42(40)37-26-12-18-29-16-4-6-20-32(29)37/h1-28H.
What are the key properties of 1,2-dinaphthalen-1-yl-3-phenyltriphenylene?
1,2-dinaphthalen-1-yl-3-phenyltriphenylene has a molecular weight of 556.71 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinaphthalen-1-yl-3-phenyltriphenylene is sourced from PubChem (CID 166133469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).