1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene

C52H38 — CID 132596245

IUPAC1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
SMILESCc1cc(-c2ccc3ccc4c(-c5cc(C)c(-c6ccc7ccccc7c6)cc5C)ccc5ccc2c3c54)c(C)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C52H38/c1-31-27-49(33(3)25-47(31)41-15-13-35-9-5-7-11-39(35)29-41)43-21-17-37-20-24-46-44(22-18-38-19-23-45(43)51(37)52(38)46)50-28-32(2)48(26-34(50)4)42-16-14-36-10-6-8-12-40(36)30-42/h5-30H,1-4H3
InChIKeyUNKNKEPGSMXLFZ-UHFFFAOYSA-N
MW662.88 g/mol
LogP14.79
Rot. Bonds4

About 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene

1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene (PubChem CID 132596245) has the molecular formula C52H38 and a molecular weight of 662.88 g/mol. Its IUPAC name is 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene.

Molecular Properties

Compound Name1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
PubChem CID132596245
Molecular FormulaC52H38
Molecular Weight662.88 g/mol
Exact Mass662.30
IUPAC Name1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
SMILESCc1cc(-c2ccc3ccc4c(-c5cc(C)c(-c6ccc7ccccc7c6)cc5C)ccc5ccc2c3c54)c(C)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C52H38/c1-31-27-49(33(3)25-47(31)41-15-13-35-9-5-7-11-39(35)29-41)43-21-17-37-20-24-46-44(22-18-38-19-23-45(43)51(37)52(38)46)50-28-32(2)48(26-34(50)4)42-16-14-36-10-6-8-12-40(36)30-42/h5-30H,1-4H3
InChIKeyUNKNKEPGSMXLFZ-UHFFFAOYSA-N
XLogP14.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 514.79
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-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene?
The IUPAC name of 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene (CID 132596245) is 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene.
What is the SMILES notation for 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene?
The canonical SMILES for 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene is Cc1cc(-c2ccc3ccc4c(-c5cc(C)c(-c6ccc7ccccc7c6)cc5C)ccc5ccc2c3c54)c(C)cc1-c1ccc2ccccc2c1.
What is the InChIKey of 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene?
The InChIKey is UNKNKEPGSMXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38/c1-31-27-49(33(3)25-47(31)41-15-13-35-9-5-7-11-39(35)29-41)43-21-17-37-20-24-46-44(22-18-38-19-23-45(43)51(37)52(38)46)50-28-32(2)48(26-34(50)4)42-16-14-36-10-6-8-12-40(36)30-42/h5-30H,1-4H3.
What are the key properties of 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene?
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene has a molecular weight of 662.88 g/mol, XLogP of 14.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene is sourced from PubChem (CID 132596245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).