1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene

C138H144 — CID 157326464

IUPAC1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene
SMILESCC.CC.CC.CC.CC.Cc1c(-c2ccccc2)cccc1-c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C19H16.3C18H14.2C10H8.5C7H8.5C2H6/c1-15-18(16-9-4-2-5-10-16)13-8-14-19(15)17-11-6-3-7-12-17;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;2*1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-6-10-8-4-3-7-9(10)5-1;5*1-7-5-3-2-4-6-7;5*1-2/h2-14H,1H3;3*1-14H;2*1-8H;5*2-6H,1H3;5*1-2H3
InChIKeyBETYXUCYNBJGOB-UHFFFAOYSA-N
MW1802.67 g/mol
LogP41.18
Rot. Bonds8

About 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene

1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene (PubChem CID 157326464) has the molecular formula C138H144 and a molecular weight of 1802.67 g/mol. Its IUPAC name is 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene.

Molecular Properties

Compound Name1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene
PubChem CID157326464
Molecular FormulaC138H144
Molecular Weight1802.67 g/mol
Exact Mass1801.13
IUPAC Name1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene
SMILESCC.CC.CC.CC.CC.Cc1c(-c2ccccc2)cccc1-c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C19H16.3C18H14.2C10H8.5C7H8.5C2H6/c1-15-18(16-9-4-2-5-10-16)13-8-14-19(15)17-11-6-3-7-12-17;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;2*1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-6-10-8-4-3-7-9(10)5-1;5*1-7-5-3-2-4-6-7;5*1-2/h2-14H,1H3;3*1-14H;2*1-8H;5*2-6H,1H3;5*1-2H3
InChIKeyBETYXUCYNBJGOB-UHFFFAOYSA-N
XLogP41.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001802.67
LogP ≤ 541.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene?
The IUPAC name of 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene (CID 157326464) is 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene.
What is the SMILES notation for 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene?
The canonical SMILES for 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene is CC.CC.CC.CC.CC.Cc1c(-c2ccccc2)cccc1-c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene?
The InChIKey is BETYXUCYNBJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.3C18H14.2C10H8.5C7H8.5C2H6/c1-15-18(16-9-4-2-5-10-16)13-8-14-19(15)17-11-6-3-7-12-17;1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;2*1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-6-10-8-4-3-7-9(10)5-1;5*1-7-5-3-2-4-6-7;5*1-2/h2-14H,1H3;3*1-14H;2*1-8H;5*2-6H,1H3;5*1-2H3.
What are the key properties of 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene?
1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene has a molecular weight of 1802.67 g/mol, XLogP of 41.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene is sourced from PubChem (CID 157326464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).