1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene

C40H50 — CID 141103881

IUPAC1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3)cc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H50/c1-37(2,3)29-19-22-32(35(25-29)39(7,8)9)31-21-18-28(27-16-14-13-15-17-27)24-34(31)33-23-20-30(38(4,5)6)26-36(33)40(10,11)12/h13-26H,1-12H3
InChIKeyOODGTPNWLFGYPU-UHFFFAOYSA-N
MW530.84 g/mol
LogP11.88
Rot. Bonds3

About 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene

1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene (PubChem CID 141103881) has the molecular formula C40H50 and a molecular weight of 530.84 g/mol. Its IUPAC name is 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene.

Molecular Properties

Compound Name1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
PubChem CID141103881
Molecular FormulaC40H50
Molecular Weight530.84 g/mol
Exact Mass530.39
IUPAC Name1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3)cc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H50/c1-37(2,3)29-19-22-32(35(25-29)39(7,8)9)31-21-18-28(27-16-14-13-15-17-27)24-34(31)33-23-20-30(38(4,5)6)26-36(33)40(10,11)12/h13-26H,1-12H3
InChIKeyOODGTPNWLFGYPU-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid
CID 67686837
2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
CID 68656808
1-tert-butyl-2,4-diphenylbenzene;methane
CID 142588815
2,10-ditert-butyltetraphenylene
CID 159208403
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
2-[3,5-di(tetraphenylen-2-yl)phenyl]tetraphenylene;N-phenyl-N-[4-[4-(N-tetraphenylen-2-ylanilino)phenyl]phenyl]tetraphenylen-2-amine;N-phenyl-N-tetraphenylen-2-yltetraphenylen-2-amine;2,7,10,15-tetratert-butyl-3,6,11,14-tetraphenyltetraphenylene;2-tetraphenylen-2-yltetraphenylene;2,7,10,15-tetraphenyltetraphenylene
CID 159012550
1-(4-tert-butylphenyl)-2-chloro-4-phenylbenzene
CID 176866089
1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
CID 174967149
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene?
The IUPAC name of 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene (CID 141103881) is 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene.
What is the SMILES notation for 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene?
The canonical SMILES for 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene is CC(C)(C)c1ccc(-c2ccc(-c3ccccc3)cc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene?
The InChIKey is OODGTPNWLFGYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50/c1-37(2,3)29-19-22-32(35(25-29)39(7,8)9)31-21-18-28(27-16-14-13-15-17-27)24-34(31)33-23-20-30(38(4,5)6)26-36(33)40(10,11)12/h13-26H,1-12H3.
What are the key properties of 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene?
1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene has a molecular weight of 530.84 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene is sourced from PubChem (CID 141103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).