1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene

C39H36 — CID 59002262

IUPAC1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene
SMILESCc1c(C)c(C)c2c(-c3ccccc3)c3c(C)c(-c4ccccc4)c(C)c(C)c3c(-c3ccccc3)c2c1C
InChIInChI=1S/C39H36/c1-23-24(2)26(4)35-34(25(23)3)38(31-19-13-9-14-20-31)36-28(6)27(5)33(30-17-11-8-12-18-30)29(7)37(36)39(35)32-21-15-10-16-22-32/h8-22H,1-7H3
InChIKeyOZUOIOFDVCUNKB-UHFFFAOYSA-N
MW504.72 g/mol
LogP11.15
Rot. Bonds3

About 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene

1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene (PubChem CID 59002262) has the molecular formula C39H36 and a molecular weight of 504.72 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene
PubChem CID59002262
Molecular FormulaC39H36
Molecular Weight504.72 g/mol
Exact Mass504.28
IUPAC Name1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene
SMILESCc1c(C)c(C)c2c(-c3ccccc3)c3c(C)c(-c4ccccc4)c(C)c(C)c3c(-c3ccccc3)c2c1C
InChIInChI=1S/C39H36/c1-23-24(2)26(4)35-34(25(23)3)38(31-19-13-9-14-20-31)36-28(6)27(5)33(30-17-11-8-12-18-30)29(7)37(36)39(35)32-21-15-10-16-22-32/h8-22H,1-7H3
InChIKeyOZUOIOFDVCUNKB-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1,2,3,4,5-pentamethyl-6-phenylbenzene
CID 91414507
4,5,6,9,10,11,14,15,16-nonamethyl-3,17-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 163458422
1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347084
ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine
CID 158200575
9-(2,3,4,5,6-pentamethylphenyl)-10-[4-[10-(2,3,4,5,6-pentamethylphenyl)anthracen-9-yl]phenyl]anthracene
CID 21043379
2,3,5,6-tetramethyl-4-phenylpyrylium
CID 23254471
2,4-dimethyl-1,3,5-triphenylbenzene
CID 54408386
1-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823
3,5-dimethyl-2,4,6-triphenylpyridin-1-ium
CID 100929279
1,2,3,5-tetramethyl-4-phenylbenzene
CID 14973977
1-[1,2,3,4,5,6,7,8-octamethyl-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347121
2-(1,2,3,4,5,6,7,8-octamethyl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687087

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene?
The IUPAC name of 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene (CID 59002262) is 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene?
The canonical SMILES for 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene is Cc1c(C)c(C)c2c(-c3ccccc3)c3c(C)c(-c4ccccc4)c(C)c(C)c3c(-c3ccccc3)c2c1C.
What is the InChIKey of 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene?
The InChIKey is OZUOIOFDVCUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36/c1-23-24(2)26(4)35-34(25(23)3)38(31-19-13-9-14-20-31)36-28(6)27(5)33(30-17-11-8-12-18-30)29(7)37(36)39(35)32-21-15-10-16-22-32/h8-22H,1-7H3.
What are the key properties of 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene?
1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene has a molecular weight of 504.72 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene is sourced from PubChem (CID 59002262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).