2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene

C62H64 — CID 123604010

IUPAC2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc4cc5cc(C)ccc5cc4c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C62H64/c1-5-7-9-11-13-15-21-45-41-61(50(34-44(45)4)22-16-14-12-10-8-6-2)55-39-53(48-30-29-47-35-51-33-43(3)27-28-46(51)36-52(47)37-48)38-54(40-55)49-31-32-60-58-25-18-17-23-56(58)57-24-19-20-26-59(57)62(60)42-49/h17-20,23-42H,5-16,21-22H2,1-4H3
InChIKeyRTCBADMRJCKGOQ-UHFFFAOYSA-N
MW809.19 g/mol
LogP18.88
Rot. Bonds17

About 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene

2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene (PubChem CID 123604010) has the molecular formula C62H64 and a molecular weight of 809.19 g/mol. Its IUPAC name is 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene.

Molecular Properties

Compound Name2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene
PubChem CID123604010
Molecular FormulaC62H64
Molecular Weight809.19 g/mol
Exact Mass808.50
IUPAC Name2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc4cc5cc(C)ccc5cc4c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C62H64/c1-5-7-9-11-13-15-21-45-41-61(50(34-44(45)4)22-16-14-12-10-8-6-2)55-39-53(48-30-29-47-35-51-33-43(3)27-28-46(51)36-52(47)37-48)38-54(40-55)49-31-32-60-58-25-18-17-23-56(58)57-24-19-20-26-59(57)62(60)42-49/h17-20,23-42H,5-16,21-22H2,1-4H3
InChIKeyRTCBADMRJCKGOQ-UHFFFAOYSA-N
XLogP18.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
2-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-6-methylanthracene;2-[3-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-5-(4-methyl-2,5-dioctylphenyl)phenyl]-1,10-phenanthroline;2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline
CID 160970680
4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345616
2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
CID 118345857
4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene
CID 123649427
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
CID 118345620
2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
CID 118345656
1-methyl-4-[4-(4-methylphenyl)phenyl]-2,5-dipropylbenzene
CID 59821643
6,20-bis[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]phenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 100935063

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene?
The IUPAC name of 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene (CID 123604010) is 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene.
What is the SMILES notation for 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene?
The canonical SMILES for 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene is CCCCCCCCc1cc(-c2cc(-c3ccc4cc5cc(C)ccc5cc4c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene?
The InChIKey is RTCBADMRJCKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64/c1-5-7-9-11-13-15-21-45-41-61(50(34-44(45)4)22-16-14-12-10-8-6-2)55-39-53(48-30-29-47-35-51-33-43(3)27-28-46(51)36-52(47)37-48)38-54(40-55)49-31-32-60-58-25-18-17-23-56(58)57-24-19-20-26-59(57)62(60)42-49/h17-20,23-42H,5-16,21-22H2,1-4H3.
What are the key properties of 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene?
2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene has a molecular weight of 809.19 g/mol, XLogP of 18.88, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene is sourced from PubChem (CID 123604010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).