11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran

C40H24O — CID 177071499

IUPAC11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3ccc4oc5ccc6ccccc6c5c4c3-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-12-27(13-3-1)37-33(21-23-36-40(37)39-30-16-8-5-11-26(30)19-22-35(39)41-36)38-31-17-9-6-14-28(31)24-34-29-15-7-4-10-25(29)18-20-32(34)38/h1-24H/i4D,6D,7D,9D,10D,14D,15D,17D,18D,20D,24D
InChIKeyKXAFMODCKYUDRB-IBFMPQFASA-N
MW531.70 g/mol
LogP11.53
Rot. Bonds2

About 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran

11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran (PubChem CID 177071499) has the molecular formula C40H24O and a molecular weight of 531.70 g/mol. Its IUPAC name is 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran
PubChem CID177071499
Molecular FormulaC40H24O
Molecular Weight531.70 g/mol
Exact Mass531.25
IUPAC Name11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3ccc4oc5ccc6ccccc6c5c4c3-c3ccccc3)c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-12-27(13-3-1)37-33(21-23-36-40(37)39-30-16-8-5-11-26(30)19-22-35(39)41-36)38-31-17-9-6-14-28(31)24-34-29-15-7-4-10-25(29)18-20-32(34)38/h1-24H/i4D,6D,7D,9D,10D,14D,15D,17D,18D,20D,24D
InChIKeyKXAFMODCKYUDRB-IBFMPQFASA-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 ≤ 500531.70
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
CID 177071660
4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071668
8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071619
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
10-[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 164830874
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167538461
10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473544
10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 153473732
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 156624949
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512
1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 159976041
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071893

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran?
The IUPAC name of 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran (CID 177071499) is 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3ccc4oc5ccc6ccccc6c5c4c3-c3ccccc3)c2c1[2H].
What is the InChIKey of 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran?
The InChIKey is KXAFMODCKYUDRB-IBFMPQFASA-N. The full InChI is InChI=1S/C40H24O/c1-2-12-27(13-3-1)37-33(21-23-36-40(37)39-30-16-8-5-11-26(30)19-22-35(39)41-36)38-31-17-9-6-14-28(31)24-34-29-15-7-4-10-25(29)18-20-32(34)38/h1-24H/i4D,6D,7D,9D,10D,14D,15D,17D,18D,20D,24D.
What are the key properties of 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran?
11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran has a molecular weight of 531.70 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 11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 177071499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).