9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene

C42H38 — CID 123217764

IUPAC9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene
SMILESCc1c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc2c(C)c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc12
InChIInChI=1S/C42H38/c1-25(2)29-7-9-33-21-35(13-11-31(33)19-29)37-15-17-39-28(6)42-24-38(16-18-40(42)27(5)41(39)23-37)36-14-12-32-20-30(26(3)4)8-10-34(32)22-36/h7-26H,1-6H3
InChIKeyKONDGIVVTKJZPW-UHFFFAOYSA-N
MW542.77 g/mol
LogP12.50
Rot. Bonds4

About 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene

9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene (PubChem CID 123217764) has the molecular formula C42H38 and a molecular weight of 542.77 g/mol. Its IUPAC name is 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene.

Molecular Properties

Compound Name9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene
PubChem CID123217764
Molecular FormulaC42H38
Molecular Weight542.77 g/mol
Exact Mass542.30
IUPAC Name9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene
SMILESCc1c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc2c(C)c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc12
InChIInChI=1S/C42H38/c1-25(2)29-7-9-33-21-35(13-11-31(33)19-29)37-15-17-39-28(6)42-24-38(16-18-40(42)27(5)41(39)23-37)36-14-12-32-20-30(26(3)4)8-10-34(32)22-36/h7-26H,1-6H3
InChIKeyKONDGIVVTKJZPW-UHFFFAOYSA-N
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene?
The IUPAC name of 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene (CID 123217764) is 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene.
What is the SMILES notation for 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene?
The canonical SMILES for 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene is Cc1c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc2c(C)c2ccc(-c3ccc4cc(C(C)C)ccc4c3)cc12.
What is the InChIKey of 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene?
The InChIKey is KONDGIVVTKJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38/c1-25(2)29-7-9-33-21-35(13-11-31(33)19-29)37-15-17-39-28(6)42-24-38(16-18-40(42)27(5)41(39)23-37)36-14-12-32-20-30(26(3)4)8-10-34(32)22-36/h7-26H,1-6H3.
What are the key properties of 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene?
9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene has a molecular weight of 542.77 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2,6-bis(6-propan-2-ylnaphthalen-2-yl)anthracene is sourced from PubChem (CID 123217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).