1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene

C20H13Cl — CID 177076803

IUPAC1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c([2H])c([2H])c(Cl)c([2H])c2c1[2H]
InChIInChI=1S/C20H13Cl/c21-18-11-10-15-12-17(9-8-16(15)13-18)20-7-3-5-14-4-1-2-6-19(14)20/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyAJHGIIIKNVVHJV-WOBVQUITSA-N
MW301.86 g/mol
LogP6.31
Rot. Bonds1

About 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene

1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene (PubChem CID 177076803) has the molecular formula C20H13Cl and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene.

Molecular Properties

Compound Name1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
PubChem CID177076803
Molecular FormulaC20H13Cl
Molecular Weight301.86 g/mol
Exact Mass301.15
IUPAC Name1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c([2H])c([2H])c(Cl)c([2H])c2c1[2H]
InChIInChI=1S/C20H13Cl/c21-18-11-10-15-12-17(9-8-16(15)13-18)20-7-3-5-14-4-1-2-6-19(14)20/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyAJHGIIIKNVVHJV-WOBVQUITSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene
CID 153474296
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 53245975
1,2,3,4,5,6,8-heptadeuterio-7,9-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;1,2,3,4,5,6,8-heptadeuterio-7,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene;1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 159322322
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenanthrene
CID 153474318
1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 168818450
9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 162507875
1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 58142225
1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene
CID 58233066
1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 167406471
1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 164842244
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenanthrene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 157087306
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenanthrene;1,2,3,4,5,6,7,8-octadeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracene;bis(1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[2,3,5,6,7,8-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]anthracene);1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 162222084

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The IUPAC name of 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene (CID 177076803) is 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene.
What is the SMILES notation for 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The canonical SMILES for 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene is [2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c([2H])c([2H])c(Cl)c([2H])c2c1[2H].
What is the InChIKey of 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
The InChIKey is AJHGIIIKNVVHJV-WOBVQUITSA-N. The full InChI is InChI=1S/C20H13Cl/c21-18-11-10-15-12-17(9-8-16(15)13-18)20-7-3-5-14-4-1-2-6-19(14)20/h1-13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene?
1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene has a molecular weight of 301.86 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl)-2,3,4,5,6,7,8-heptadeuterionaphthalene is sourced from PubChem (CID 177076803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).