2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

C54H30O — CID 166019601

IUPAC2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i1D,2D,5D,6D,7D,12D,13D,29D,30D
InChIKeyBTWLMRUUTVNAKM-VDNWNSRPSA-N
MW703.89 g/mol
LogP15.53
Rot. Bonds3

About 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 166019601) has the molecular formula C54H30O and a molecular weight of 703.89 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID166019601
Molecular FormulaC54H30O
Molecular Weight703.89 g/mol
Exact Mass703.29
IUPAC Name2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i1D,2D,5D,6D,7D,12D,13D,29D,30D
InChIKeyBTWLMRUUTVNAKM-VDNWNSRPSA-N
XLogP15.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 166019663
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
1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
CID 166019550
2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 170661911
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran
CID 166501619
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6,7-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473964
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
CID 170658135
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 166019601) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].
What is the InChIKey of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is BTWLMRUUTVNAKM-VDNWNSRPSA-N. The full InChI is InChI=1S/C54H30O/c1-2-7-38-30-49-47(29-37(38)6-1)54-44(12-5-13-48(54)55-49)41-27-39(42-22-18-35-16-14-31-8-3-10-33-20-24-45(42)52(35)50(31)33)26-40(28-41)43-23-19-36-17-15-32-9-4-11-34-21-25-46(43)53(36)51(32)34/h1-30H/i1D,2D,5D,6D,7D,12D,13D,29D,30D.
What are the key properties of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran?
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 703.89 g/mol, XLogP of 15.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 166019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).