1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene

C80H80 — CID 159271152

IUPAC1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
SMILESCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccccc32)cc1.Cc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H22.C24H28.C15H16.C14H14/c1-19-11-15-21(16-12-19)27(22-17-13-20(2)14-18-22)25-9-5-3-7-23(25)24-8-4-6-10-26(24)27;1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-18H,1-2H3;3-10,19-20H,11-16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,1-2H3
InChIKeyKXSRHEUKSRQXNU-UHFFFAOYSA-N
MW1041.52 g/mol
LogP20.62
Rot. Bonds7

About 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene

1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene (PubChem CID 159271152) has the molecular formula C80H80 and a molecular weight of 1041.52 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
PubChem CID159271152
Molecular FormulaC80H80
Molecular Weight1041.52 g/mol
Exact Mass1040.63
IUPAC Name1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
SMILESCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccccc32)cc1.Cc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H22.C24H28.C15H16.C14H14/c1-19-11-15-21(16-12-19)27(22-17-13-20(2)14-18-22)25-9-5-3-7-23(25)24-8-4-6-10-26(24)27;1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-18H,1-2H3;3-10,19-20H,11-16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,1-2H3
InChIKeyKXSRHEUKSRQXNU-UHFFFAOYSA-N
XLogP20.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.52
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
propane;spiro[fluorene-9,6'-tricyclo[5.2.2.22,5]trideca-1(10),2(13),3,5(12),7(11),8-hexaene]
CID 144938761
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422308
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 121422256
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);benzene;benzylbenzene;bis(1,1'-biphenyl);cyclohexane;bis(9,9-diphenylfluorene);ethane;methane;naphthalene;toluene
CID 160813264
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
CID 138690422
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
9,9-bis(4-methylphenyl)fluorene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
CID 159722596
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-4-N-(4-methylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine;4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 160704392

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene?
The IUPAC name of 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene (CID 159271152) is 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene.
What is the SMILES notation for 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene?
The canonical SMILES for 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene is Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccccc32)cc1.Cc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene?
The InChIKey is KXSRHEUKSRQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22.C24H28.C15H16.C14H14/c1-19-11-15-21(16-12-19)27(22-17-13-20(2)14-18-22)25-9-5-3-7-23(25)24-8-4-6-10-26(24)27;1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-18H,1-2H3;3-10,19-20H,11-16H2,1-2H3;3-10H,11H2,1-2H3;3-10H,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene?
1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene has a molecular weight of 1041.52 g/mol, XLogP of 20.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene is sourced from PubChem (CID 159271152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).