1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 170663440

IUPAC1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4c5ccccc5c(-c5c([2H])c([2H])c6c(oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c76)c5[2H])c5ccccc45)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-2-10-29(11-3-1)32-18-19-34-25-35(21-20-33(34)24-32)45-38-14-6-8-16-40(38)46(41-17-9-7-15-39(41)45)36-22-23-37-42-26-30-12-4-5-13-31(30)27-44(42)47-43(37)28-36/h1-28H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,22D,23D,26D,27D,28D
InChIKeyLTZQOFXKNVEWSO-QCDXGLEISA-N
MW610.81 g/mol
LogP13.20
Rot. Bonds3

About 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663440) has the molecular formula C46H28O and a molecular weight of 610.81 g/mol. Its IUPAC name is 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170663440
Molecular FormulaC46H28O
Molecular Weight610.81 g/mol
Exact Mass610.30
IUPAC Name1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4c5ccccc5c(-c5c([2H])c([2H])c6c(oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c76)c5[2H])c5ccccc45)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-2-10-29(11-3-1)32-18-19-34-25-35(21-20-33(34)24-32)45-38-14-6-8-16-40(38)46(41-17-9-7-15-39(41)45)36-22-23-37-42-26-30-12-4-5-13-31(30)27-44(42)47-43(37)28-36/h1-28H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,22D,23D,26D,27D,28D
InChIKeyLTZQOFXKNVEWSO-QCDXGLEISA-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 ≤ 500610.81
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'}

Analyze 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran with MolForge

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Related Compounds

1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 167406531
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 176840874
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
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
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663753
1,2,4,6,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662978
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663922
9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-naphthalen-2-ylanthracene
CID 167405821
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphthalen-2-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688349
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473502

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663440) is 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4c5ccccc5c(-c5c([2H])c([2H])c6c(oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c76)c5[2H])c5ccccc45)ccc3c2)c([2H])c1[2H].
What is the InChIKey of 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is LTZQOFXKNVEWSO-QCDXGLEISA-N. The full InChI is InChI=1S/C46H28O/c1-2-10-29(11-3-1)32-18-19-34-25-35(21-20-33(34)24-32)45-38-14-6-8-16-40(38)46(41-17-9-7-15-39(41)45)36-22-23-37-42-26-30-12-4-5-13-31(30)27-44(42)47-43(37)28-36/h1-28H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,22D,23D,26D,27D,28D.
What are the key properties of 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 610.81 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 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).