10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene

C36H23Br — CID 142716272

IUPAC10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4c(Br)c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c4c3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C36H23Br/c37-36-32-13-7-6-12-31(32)35(27-17-14-26(15-18-27)24-8-2-1-3-9-24)34-23-30(20-21-33(34)36)29-19-16-25-10-4-5-11-28(25)22-29/h1-23H/i4D,5D,10D,11D,16D,19D,22D
InChIKeyVTRSEIOTEFOILR-HSXZMRCGSA-N
MW542.53 g/mol
LogP10.91
Rot. Bonds3

About 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene

10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene (PubChem CID 142716272) has the molecular formula C36H23Br and a molecular weight of 542.53 g/mol. Its IUPAC name is 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene.

Molecular Properties

Compound Name10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene
PubChem CID142716272
Molecular FormulaC36H23Br
Molecular Weight542.53 g/mol
Exact Mass541.14
IUPAC Name10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4c(Br)c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c4c3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C36H23Br/c37-36-32-13-7-6-12-31(32)35(27-17-14-26(15-18-27)24-8-2-1-3-9-24)34-23-30(20-21-33(34)36)29-19-16-25-10-4-5-11-28(25)22-29/h1-23H/i4D,5D,10D,11D,16D,19D,22D
InChIKeyVTRSEIOTEFOILR-HSXZMRCGSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 510.91
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

10-bromo-2-phenyl-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 142716263
2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405569
10-bromo-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142716268
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 167406995
9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-naphthalen-2-ylanthracene
CID 167405821
10-(4-bromophenyl)-2,9-diphenylanthracene
CID 130365947
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 176840874
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-7-phenylanthracene
CID 155641783

Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene?
The IUPAC name of 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene (CID 142716272) is 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene.
What is the SMILES notation for 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene?
The canonical SMILES for 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4c(Br)c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c4c3)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene?
The InChIKey is VTRSEIOTEFOILR-HSXZMRCGSA-N. The full InChI is InChI=1S/C36H23Br/c37-36-32-13-7-6-12-31(32)35(27-17-14-26(15-18-27)24-8-2-1-3-9-24)34-23-30(20-21-33(34)36)29-19-16-25-10-4-5-11-28(25)22-29/h1-23H/i4D,5D,10D,11D,16D,19D,22D.
What are the key properties of 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene?
10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene has a molecular weight of 542.53 g/mol, XLogP of 10.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(4-phenylphenyl)anthracene is sourced from PubChem (CID 142716272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).