6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene

C64H38 — CID 59412752

IUPAC6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene
SMILESc1ccc2cc3c(cc2c1)c(-c1c2ccccc2c(-c2c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc24)c2ccccc12)cc1ccccc13
InChIInChI=1S/C64H38/c1-3-19-41-35-57-55(33-39(41)17-1)45-23-7-5-21-43(45)37-59(57)61-47-25-9-13-29-51(47)63(52-30-14-10-26-48(52)61)64-53-31-15-11-27-49(53)62(50-28-12-16-32-54(50)64)60-38-44-22-6-8-24-46(44)56-34-40-18-2-4-20-42(40)36-58(56)60/h1-38H
InChIKeyDQJFOMZAAKMPDN-UHFFFAOYSA-N
MW807.01 g/mol
LogP18.22
Rot. Bonds3

About 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene

6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene (PubChem CID 59412752) has the molecular formula C64H38 and a molecular weight of 807.01 g/mol. Its IUPAC name is 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene
PubChem CID59412752
Molecular FormulaC64H38
Molecular Weight807.01 g/mol
Exact Mass806.30
IUPAC Name6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene
SMILESc1ccc2cc3c(cc2c1)c(-c1c2ccccc2c(-c2c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc24)c2ccccc12)cc1ccccc13
InChIInChI=1S/C64H38/c1-3-19-41-35-57-55(33-39(41)17-1)45-23-7-5-21-43(45)37-59(57)61-47-25-9-13-29-51(47)63(52-30-14-10-26-48(52)61)64-53-31-15-11-27-49(53)62(50-28-12-16-32-54(50)64)60-38-44-22-6-8-24-46(44)56-34-40-18-2-4-20-42(40)36-58(56)60/h1-38H
InChIKeyDQJFOMZAAKMPDN-UHFFFAOYSA-N
XLogP18.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
9,10-di(anthracen-1-yl)anthracene
CID 58645093
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
9-(2,6-diphenylphenyl)-10-phenanthren-9-ylanthracene
CID 171447415
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
9-naphthalen-2-yl-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-phenylanthracene;9-phenanthren-9-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene;9-phenyl-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 159797606
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58895447
octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
CID 162413036

Frequently Asked Questions

What is the IUPAC name of 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene (CID 59412752) is 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene is c1ccc2cc3c(cc2c1)c(-c1c2ccccc2c(-c2c4ccccc4c(-c4cc5ccccc5c5cc6ccccc6cc45)c4ccccc24)c2ccccc12)cc1ccccc13.
What is the InChIKey of 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene?
The InChIKey is DQJFOMZAAKMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38/c1-3-19-41-35-57-55(33-39(41)17-1)45-23-7-5-21-43(45)37-59(57)61-47-25-9-13-29-51(47)63(52-30-14-10-26-48(52)61)64-53-31-15-11-27-49(53)62(50-28-12-16-32-54(50)64)60-38-44-22-6-8-24-46(44)56-34-40-18-2-4-20-42(40)36-58(56)60/h1-38H.
What are the key properties of 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene?
6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene has a molecular weight of 807.01 g/mol, XLogP of 18.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 59412752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).