8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene

C41H30 — CID 123644707

IUPAC8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
SMILESCc1cc(C)c(-c2c3ccccc3c(-c3cccc4cc5c(ccc6ccccc65)cc34)c3ccccc23)c(C)c1
InChIInChI=1S/C41H30/c1-25-21-26(2)39(27(3)22-25)41-34-16-8-6-14-32(34)40(33-15-7-9-17-35(33)41)36-18-10-12-29-23-37-30(24-38(29)36)20-19-28-11-4-5-13-31(28)37/h4-24H,1-3H3
InChIKeyJZKAMVZCKDEHDB-UHFFFAOYSA-N
MW522.69 g/mol
LogP11.71
Rot. Bonds2

About 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene

8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene (PubChem CID 123644707) has the molecular formula C41H30 and a molecular weight of 522.69 g/mol. Its IUPAC name is 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
PubChem CID123644707
Molecular FormulaC41H30
Molecular Weight522.69 g/mol
Exact Mass522.23
IUPAC Name8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
SMILESCc1cc(C)c(-c2c3ccccc3c(-c3cccc4cc5c(ccc6ccccc65)cc34)c3ccccc23)c(C)c1
InChIInChI=1S/C41H30/c1-25-21-26(2)39(27(3)22-25)41-34-16-8-6-14-32(34)40(33-15-7-9-17-35(33)41)36-18-10-12-29-23-37-30(24-38(29)36)20-19-28-11-4-5-13-31(28)37/h4-24H,1-3H3
InChIKeyJZKAMVZCKDEHDB-UHFFFAOYSA-N
XLogP11.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 511.71
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

11-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 123944881
31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
CID 102432922
1,10-bis(2-methylnaphthalen-1-yl)anthracene
CID 123816307
15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 22900021
9,10-di(anthracen-1-yl)anthracene
CID 58645093
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
9-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-10-(2,4,6-trimethylphenyl)anthracene
CID 58590120
1,3-dimethyl-2-naphthalen-1-ylphenanthrene
CID 15440758
1,10-dinaphthalen-1-ylanthracene
CID 58645117
7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
CID 122211763
56,65,69,73,77,84-hexakis(2,4,6-trimethylphenyl)nonadecacyclo[48.4.4.45,10.414,19.423,28.432,37.241,44.246,49.14,55.053,57.113,76.122,72.131,68.140,64.161,62.08,78.017,74.026,70.035,66]tetraoctaconta-1(54),2,4(59),5(79),6,8,10(76),11,13(80),14(75),15,17,19(72),20,22(81),23(71),24,26,28(68),29,31(82),32(67),33,35(66),36,38,40(83),41(63),42,44(62),45,47,49(60),50(58),51,53(57),55,61(84),64,69,73,77-dotetracontaene
CID 177452614
1-methylanthracene;2-methylanthracene;9-methylanthracene;4-(10-methylanthracen-9-yl)benzo[a]anthracene;9-methyl-10-naphthalen-1-ylanthracene;9-methyl-10-phenanthren-1-ylanthracene
CID 161395588

Frequently Asked Questions

What is the IUPAC name of 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene (CID 123644707) is 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene is Cc1cc(C)c(-c2c3ccccc3c(-c3cccc4cc5c(ccc6ccccc65)cc34)c3ccccc23)c(C)c1.
What is the InChIKey of 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene?
The InChIKey is JZKAMVZCKDEHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30/c1-25-21-26(2)39(27(3)22-25)41-34-16-8-6-14-32(34)40(33-15-7-9-17-35(33)41)36-18-10-12-29-23-37-30(24-38(29)36)20-19-28-11-4-5-13-31(28)37/h4-24H,1-3H3.
What are the key properties of 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene?
8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene has a molecular weight of 522.69 g/mol, XLogP of 11.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 123644707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).