7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine

C52H33NO2 — CID 155609733

IUPAC7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1oc(-c3ccccc3)c(-c3ccccc3)c1c1c([2H])c(-c3ccc4c(c3)oc3cc(N(c5ccccc5)c5ccccc5)ccc34)c([2H])c([2H])c21
InChIInChI=1S/C52H33NO2/c1-5-15-34(16-6-1)49-50-46-31-36(25-28-42(46)41-23-13-14-24-45(41)52(50)55-51(49)35-17-7-2-8-18-35)37-26-29-43-44-30-27-40(33-48(44)54-47(43)32-37)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H/i13D,14D,23D,24D,25D,28D,31D
InChIKeyNSFAWNWRCNZTNF-JSVWPIDESA-N
MW710.88 g/mol
LogP15.11
Rot. Bonds6

About 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine

7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine (PubChem CID 155609733) has the molecular formula C52H33NO2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine.

Molecular Properties

Compound Name7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine
PubChem CID155609733
Molecular FormulaC52H33NO2
Molecular Weight710.88 g/mol
Exact Mass710.30
IUPAC Name7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1oc(-c3ccccc3)c(-c3ccccc3)c1c1c([2H])c(-c3ccc4c(c3)oc3cc(N(c5ccccc5)c5ccccc5)ccc34)c([2H])c([2H])c21
InChIInChI=1S/C52H33NO2/c1-5-15-34(16-6-1)49-50-46-31-36(25-28-42(46)41-23-13-14-24-45(41)52(50)55-51(49)35-17-7-2-8-18-35)37-26-29-43-44-30-27-40(33-48(44)54-47(43)32-37)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H/i13D,14D,23D,24D,25D,28D,31D
InChIKeyNSFAWNWRCNZTNF-JSVWPIDESA-N
XLogP15.11
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine with MolForge

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Launch Full Analysis

Related Compounds

7-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-N,N-diphenyldibenzofuran-3-amine
CID 177287427
N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)dibenzofuran-3-amine
CID 171452943
N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 155105491
4-phenyl-N-(4-phenylphenyl)-N-[4-(2,3,5-triphenylphenanthro[10,9-b]furan-10-yl)phenyl]aniline
CID 155105429
2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
CID 155609727
2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline
CID 171450972
2,3,5,6-tetradeuterio-4-dibenzofuran-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 171451950
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)aniline
CID 171452184
N-[4-(2,3-diphenyl-1-benzofuran-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118459345
4-(2,3-diphenylphenanthro[9,10-b]furan-6-yl)-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 155105536
N,3,5-triphenyl-N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]aniline
CID 155105445
8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran
CID 176745265

Frequently Asked Questions

What is the IUPAC name of 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine?
The IUPAC name of 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine (CID 155609733) is 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine.
What is the SMILES notation for 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine?
The canonical SMILES for 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1oc(-c3ccccc3)c(-c3ccccc3)c1c1c([2H])c(-c3ccc4c(c3)oc3cc(N(c5ccccc5)c5ccccc5)ccc34)c([2H])c([2H])c21.
What is the InChIKey of 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine?
The InChIKey is NSFAWNWRCNZTNF-JSVWPIDESA-N. The full InChI is InChI=1S/C52H33NO2/c1-5-15-34(16-6-1)49-50-46-31-36(25-28-42(46)41-23-13-14-24-45(41)52(50)55-51(49)35-17-7-2-8-18-35)37-26-29-43-44-30-27-40(33-48(44)54-47(43)32-37)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H/i13D,14D,23D,24D,25D,28D,31D.
What are the key properties of 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine?
7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine has a molecular weight of 710.88 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine is sourced from PubChem (CID 155609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).