1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

C46H28O — CID 166501767

IUPAC1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C46H28O/c1-2-12-33-28-34(25-20-29(33)10-1)44-39-16-7-5-14-37(39)43(38-15-6-8-17-40(38)44)32-23-21-31(22-24-32)35-18-9-19-42-45(35)41-27-26-30-11-3-4-13-36(30)46(41)47-42/h1-28H/i3D,4D,9D,11D,13D,18D,19D,26D,27D
InChIKeyIYWLHCNGEJHYBK-VBYPJOHNSA-N
MW605.78 g/mol
LogP13.20
Rot. Bonds3

About 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 166501767) has the molecular formula C46H28O and a molecular weight of 605.78 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID166501767
Molecular FormulaC46H28O
Molecular Weight605.78 g/mol
Exact Mass605.27
IUPAC Name1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C46H28O/c1-2-12-33-28-34(25-20-29(33)10-1)44-39-16-7-5-14-37(39)43(38-15-6-8-17-40(38)44)32-23-21-31(22-24-32)35-18-9-19-42-45(35)41-27-26-30-11-3-4-13-36(30)46(41)47-42/h1-28H/i3D,4D,9D,11D,13D,18D,19D,26D,27D
InChIKeyIYWLHCNGEJHYBK-VBYPJOHNSA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,8,9,10-nonadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 166501671
1,2,4,5,6,8,9,10-octadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072267
1,2,3,4,5,6-hexadeuterio-8-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653826
1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405486
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653878
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663987
9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 167406859
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663699
1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 176786374
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663780
1,2,3,6,7,8-hexadeuterio-9-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405272
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653732

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 166501767) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is IYWLHCNGEJHYBK-VBYPJOHNSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-33-28-34(25-20-29(33)10-1)44-39-16-7-5-14-37(39)43(38-15-6-8-17-40(38)44)32-23-21-31(22-24-32)35-18-9-19-42-45(35)41-27-26-30-11-3-4-13-36(30)46(41)47-42/h1-28H/i3D,4D,9D,11D,13D,18D,19D,26D,27D.
What are the key properties of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 605.78 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 166501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).