10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran

C48H28O — CID 153473431

IUPAC10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c2c1[2H]
InChIInChI=1S/C48H28O/c1-3-13-33-29(11-1)21-22-31-27-41(35-15-5-6-16-36(35)45(31)33)47-39-19-9-7-17-37(39)46(38-18-8-10-20-40(38)47)32-24-25-43-42(28-32)48-34-14-4-2-12-30(34)23-26-44(48)49-43/h1-28H/i7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyIIEBIXGPODVQBP-GEHMGHGBSA-N
MW628.80 g/mol
LogP13.84
Rot. Bonds2

About 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran

10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran (PubChem CID 153473431) has the molecular formula C48H28O and a molecular weight of 628.80 g/mol. Its IUPAC name is 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran
PubChem CID153473431
Molecular FormulaC48H28O
Molecular Weight628.80 g/mol
Exact Mass628.26
IUPAC Name10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c2c1[2H]
InChIInChI=1S/C48H28O/c1-3-13-33-29(11-1)21-22-31-27-41(35-15-5-6-16-36(35)45(31)33)47-39-19-9-7-17-37(39)46(38-18-8-10-20-40(38)47)32-24-25-43-42(28-32)48-34-14-4-2-12-30(34)23-26-44(48)49-43/h1-28H/i7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyIIEBIXGPODVQBP-GEHMGHGBSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 513.84
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

10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473901
10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473544
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473487
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
10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164831036
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473885
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
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473697
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703183
5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran
CID 177271218
2-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433761

Frequently Asked Questions

What is the IUPAC name of 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The IUPAC name of 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran (CID 153473431) is 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c2c1[2H].
What is the InChIKey of 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The InChIKey is IIEBIXGPODVQBP-GEHMGHGBSA-N. The full InChI is InChI=1S/C48H28O/c1-3-13-33-29(11-1)21-22-31-27-41(35-15-5-6-16-36(35)45(31)33)47-39-19-9-7-17-37(39)46(38-18-8-10-20-40(38)47)32-24-25-43-42(28-32)48-34-14-4-2-12-30(34)23-26-44(48)49-43/h1-28H/i7D,8D,9D,10D,17D,18D,19D,20D.
What are the key properties of 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran has a molecular weight of 628.80 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).