2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran

C44H26O — CID 170661911

IUPAC2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C44H26O/c1-2-13-28-26-41-39(24-27(28)12-1)44-37(22-11-23-40(44)45-41)42-33-18-7-9-20-35(33)43(36-21-10-8-19-34(36)42)38-25-29-14-3-4-15-30(29)31-16-5-6-17-32(31)38/h1-26H/i1D,2D,11D,12D,13D,22D,23D,24D,26D
InChIKeyNVZDYYZZHPAHHL-WSPBLWFRSA-N
MW579.75 g/mol
LogP12.69
Rot. Bonds2

About 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 170661911) has the molecular formula C44H26O and a molecular weight of 579.75 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
PubChem CID170661911
Molecular FormulaC44H26O
Molecular Weight579.75 g/mol
Exact Mass579.25
IUPAC Name2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C44H26O/c1-2-13-28-26-41-39(24-27(28)12-1)44-37(22-11-23-40(44)45-41)42-33-18-7-9-20-35(33)43(36-21-10-8-19-34(36)42)38-25-29-14-3-4-15-30(29)31-16-5-6-17-32(31)38/h1-26H/i1D,2D,11D,12D,13D,22D,23D,24D,26D
InChIKeyNVZDYYZZHPAHHL-WSPBLWFRSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 512.69
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

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
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
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664201
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 153466511
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
1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170663904
1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170662894
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
1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406585
2,3,4-trideuterio-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 157221480
1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 167405512
2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran
CID 170661850

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?
The IUPAC name of 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) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)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-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?
The InChIKey is NVZDYYZZHPAHHL-WSPBLWFRSA-N. The full InChI is InChI=1S/C44H26O/c1-2-13-28-26-41-39(24-27(28)12-1)44-37(22-11-23-40(44)45-41)42-33-18-7-9-20-35(33)43(36-21-10-8-19-34(36)42)38-25-29-14-3-4-15-30(29)31-16-5-6-17-32(31)38/h1-26H/i1D,2D,11D,12D,13D,22D,23D,24D,26D.
What are the key properties of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?
2,3,4,6,7,8,9,10,11-nonadeuterio-1-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 579.75 g/mol, XLogP of 12.69, 2 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-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).