2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline

C64H56N2 — CID 153422771

IUPAC2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline
SMILESCc1cc(C)cc(-c2c(-c3ccc(-c4ccc5ccccc5n4)cc3-c3cccc(C(C)(C)C)c3)cccc2-c2ccc(-c3ccc4ccccc4n3)cc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C64H56N2/c1-41-34-42(2)36-49(35-41)62-54(52-30-26-47(60-32-28-43-16-9-11-24-58(43)65-60)39-56(52)45-18-13-20-50(37-45)63(3,4)5)22-15-23-55(62)53-31-27-48(61-33-29-44-17-10-12-25-59(44)66-61)40-57(53)46-19-14-21-51(38-46)64(6,7)8/h9-40H,1-8H3
InChIKeyRSXCSGGXCVOEGL-UHFFFAOYSA-N
MW853.17 g/mol
LogP17.66
Rot. Bonds7

About 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline

2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline (PubChem CID 153422771) has the molecular formula C64H56N2 and a molecular weight of 853.17 g/mol. Its IUPAC name is 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline.

Molecular Properties

Compound Name2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline
PubChem CID153422771
Molecular FormulaC64H56N2
Molecular Weight853.17 g/mol
Exact Mass852.44
IUPAC Name2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline
SMILESCc1cc(C)cc(-c2c(-c3ccc(-c4ccc5ccccc5n4)cc3-c3cccc(C(C)(C)C)c3)cccc2-c2ccc(-c3ccc4ccccc4n3)cc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C64H56N2/c1-41-34-42(2)36-49(35-41)62-54(52-30-26-47(60-32-28-43-16-9-11-24-58(43)65-60)39-56(52)45-18-13-20-50(37-45)63(3,4)5)22-15-23-55(62)53-31-27-48(61-33-29-44-17-10-12-25-59(44)66-61)40-57(53)46-19-14-21-51(38-46)64(6,7)8/h9-40H,1-8H3
InChIKeyRSXCSGGXCVOEGL-UHFFFAOYSA-N
XLogP17.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.17
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
7-tert-butyl-2-(3,5-dimethylphenyl)quinoline
CID 159604387
2-[3-(2-phenylphenyl)phenyl]quinoline
CID 68954156
2-(3,5-dimethylphenyl)-7-phenylquinoline
CID 58162359
2-(3,5-dimethylphenyl)-4-tetraphenylen-2-ylquinoline
CID 164939626
2,4-bis(4-tert-butylphenyl)-6-[6-[3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838472
2-(3-tert-butyl-5-ethylphenyl)quinoline
CID 153463392
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
2-(17-tert-butyl-9-methyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)quinoline
CID 91502076
2-[7,9,9-tris(trifluoromethyl)fluoren-2-yl]quinoline
CID 59859395
[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158491496

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline?
The IUPAC name of 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline (CID 153422771) is 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline.
What is the SMILES notation for 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline?
The canonical SMILES for 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline is Cc1cc(C)cc(-c2c(-c3ccc(-c4ccc5ccccc5n4)cc3-c3cccc(C(C)(C)C)c3)cccc2-c2ccc(-c3ccc4ccccc4n3)cc2-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline?
The InChIKey is RSXCSGGXCVOEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2/c1-41-34-42(2)36-49(35-41)62-54(52-30-26-47(60-32-28-43-16-9-11-24-58(43)65-60)39-56(52)45-18-13-20-50(37-45)63(3,4)5)22-15-23-55(62)53-31-27-48(61-33-29-44-17-10-12-25-59(44)66-61)40-57(53)46-19-14-21-51(38-46)64(6,7)8/h9-40H,1-8H3.
What are the key properties of 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline?
2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline has a molecular weight of 853.17 g/mol, XLogP of 17.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline is sourced from PubChem (CID 153422771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).