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

C40H24O — CID 170653606

IUPAC1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-13-27-24-37-35(23-26(27)12-1)40-34(21-10-22-36(40)41-37)39-32-18-7-5-16-30(32)38(31-17-6-8-19-33(31)39)29-20-9-14-25-11-3-4-15-28(25)29/h1-24H/i3D,4D,9D,11D,14D,15D,20D
InChIKeyQATKBSFSMGHSHA-QXUTUGSDSA-N
MW527.67 g/mol
LogP11.53
Rot. Bonds2

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

1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653606) has the molecular formula C40H24O and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170653606
Molecular FormulaC40H24O
Molecular Weight527.67 g/mol
Exact Mass527.23
IUPAC Name1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-13-27-24-37-35(23-26(27)12-1)40-34(21-10-22-36(40)41-37)39-32-18-7-5-16-30(32)38(31-17-6-8-19-33(31)39)29-20-9-14-25-11-3-4-15-28(25)29/h1-24H/i3D,4D,9D,11D,14D,15D,20D
InChIKeyQATKBSFSMGHSHA-QXUTUGSDSA-N
XLogP11.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 511.53
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-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 175882169
1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662844
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170662299
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170654026
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662723
3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170664107
11-[2-[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]naphtho[2,1-b][1]benzofuran
CID 164831142
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170653606) is 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is QATKBSFSMGHSHA-QXUTUGSDSA-N. The full InChI is InChI=1S/C40H24O/c1-2-13-27-24-37-35(23-26(27)12-1)40-34(21-10-22-36(40)41-37)39-32-18-7-5-16-30(32)38(31-17-6-8-19-33(31)39)29-20-9-14-25-11-3-4-15-28(25)29/h1-24H/i3D,4D,9D,11D,14D,15D,20D.
What are the key properties of 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 527.67 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).