4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine

C45H53N — CID 175939936

IUPAC4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine
SMILESCCCCc1ccccc1-c1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)c1-c1ccccc1CCCC
InChIInChI=1S/C45H53N/c1-9-11-17-32-19-13-15-21-38(32)40-31-46-43(35-25-29-37(30-26-35)45(6,7)8)41(34-23-27-36(28-24-34)44(3,4)5)42(40)39-22-16-14-20-33(39)18-12-10-2/h13-16,19-31H,9-12,17-18H2,1-8H3
InChIKeyWWHMDXJMGRFCPQ-UHFFFAOYSA-N
MW607.93 g/mol
LogP13.03
Rot. Bonds10

About 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine

4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine (PubChem CID 175939936) has the molecular formula C45H53N and a molecular weight of 607.93 g/mol. Its IUPAC name is 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine.

Molecular Properties

Compound Name4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine
PubChem CID175939936
Molecular FormulaC45H53N
Molecular Weight607.93 g/mol
Exact Mass607.42
IUPAC Name4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine
SMILESCCCCc1ccccc1-c1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)c1-c1ccccc1CCCC
InChIInChI=1S/C45H53N/c1-9-11-17-32-19-13-15-21-38(32)40-31-46-43(35-25-29-37(30-26-35)45(6,7)8)41(34-23-27-36(28-24-34)44(3,4)5)42(40)39-22-16-14-20-33(39)18-12-10-2/h13-16,19-31H,9-12,17-18H2,1-8H3
InChIKeyWWHMDXJMGRFCPQ-UHFFFAOYSA-N
XLogP13.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-(4-methylphenyl)benzene
CID 58626581
4-(4-tert-butylphenyl)-9-(2-hexylphenyl)perylene-2,11-diamine
CID 171053101
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
2-(2-butylphenyl)naphthalene
CID 58626566
1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene
CID 156826942
1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene
CID 141176156
gold;1-pentyl-2-phenylbenzene
CID 174945702
4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
CID 138532271
2-(2-butylphenyl)pyridine
CID 11977286
1,3-dibutyl-2-phenylbenzene
CID 15421912
2-[3-(2-butylphenyl)phenyl]-5-methylpyridine
CID 140633735
1-butyl-2-(3-butylphenyl)benzene
CID 142022154

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine?
The IUPAC name of 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine (CID 175939936) is 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine.
What is the SMILES notation for 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine?
The canonical SMILES for 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine is CCCCc1ccccc1-c1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)c1-c1ccccc1CCCC.
What is the InChIKey of 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine?
The InChIKey is WWHMDXJMGRFCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N/c1-9-11-17-32-19-13-15-21-38(32)40-31-46-43(35-25-29-37(30-26-35)45(6,7)8)41(34-23-27-36(28-24-34)44(3,4)5)42(40)39-22-16-14-20-33(39)18-12-10-2/h13-16,19-31H,9-12,17-18H2,1-8H3.
What are the key properties of 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine?
4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine has a molecular weight of 607.93 g/mol, XLogP of 13.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-butylphenyl)-2,3-bis(4-tert-butylphenyl)pyridine is sourced from PubChem (CID 175939936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).