4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene

C42H26 — CID 172547641

IUPAC4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
SMILES[2H]c1cc2c(-c3cccc4c3ccc3cc5ccccc5cc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c2c([2H])c1[2H]
InChIInChI=1S/C42H26/c1-2-13-29-26-40-30(25-28(29)12-1)23-24-33-32(40)20-10-22-35(33)42-38-18-7-5-16-36(38)41(37-17-6-8-19-39(37)42)34-21-9-14-27-11-3-4-15-31(27)34/h1-26H/i5D,6D,7D,8D,16D,17D,18D
InChIKeyQFPWNPDPKKRRTC-FCHDHGNPSA-N
MW537.71 g/mol
LogP11.94
Rot. Bonds2

About 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene

4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene (PubChem CID 172547641) has the molecular formula C42H26 and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene.

Molecular Properties

Compound Name4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
PubChem CID172547641
Molecular FormulaC42H26
Molecular Weight537.71 g/mol
Exact Mass537.25
IUPAC Name4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
SMILES[2H]c1cc2c(-c3cccc4c3ccc3cc5ccccc5cc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c2c([2H])c1[2H]
InChIInChI=1S/C42H26/c1-2-13-29-26-40-30(25-28(29)12-1)23-24-33-32(40)20-10-22-35(33)42-38-18-7-5-16-36(38)41(37-17-6-8-19-39(37)42)34-21-9-14-27-11-3-4-15-31(27)34/h1-26H/i5D,6D,7D,8D,16D,17D,18D
InChIKeyQFPWNPDPKKRRTC-FCHDHGNPSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 511.94
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

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
CID 167405368
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
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
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
9,10-di(anthracen-1-yl)anthracene
CID 58645093
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 164992403

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene?
The IUPAC name of 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene (CID 172547641) is 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene.
What is the SMILES notation for 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene?
The canonical SMILES for 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene is [2H]c1cc2c(-c3cccc4c3ccc3cc5ccccc5cc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c2c([2H])c1[2H].
What is the InChIKey of 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene?
The InChIKey is QFPWNPDPKKRRTC-FCHDHGNPSA-N. The full InChI is InChI=1S/C42H26/c1-2-13-29-26-40-30(25-28(29)12-1)23-24-33-32(40)20-10-22-35(33)42-38-18-7-5-16-36(38)41(37-17-6-8-19-39(37)42)34-21-9-14-27-11-3-4-15-31(27)34/h1-26H/i5D,6D,7D,8D,16D,17D,18D.
What are the key properties of 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene?
4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene has a molecular weight of 537.71 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene is sourced from PubChem (CID 172547641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).