3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline

C52H35NO — CID 177130822

IUPAC3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline
SMILES[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc([2H])c1-c1c([2H])cc2c(oc3c([2H])c([2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c32)c1[2H]
InChIInChI=1S/C52H35NO/c1-4-10-36(11-5-1)39-18-26-45(27-19-39)53(46-28-20-40(21-29-46)37-12-6-2-7-13-37)47-30-22-41(23-31-47)44-24-32-48-51(35-44)54-50-33-25-42-16-17-43(34-49(42)52(48)50)38-14-8-3-9-15-38/h1-35H/i3D,8D,9D,14D,15D,16D,17D,22D,23D,24D,25D,33D,35D
InChIKeyPMXKZTIQYRCNGG-GOIPJJOKSA-N
MW702.94 g/mol
LogP14.88
Rot. Bonds7

About 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline

3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline (PubChem CID 177130822) has the molecular formula C52H35NO and a molecular weight of 702.94 g/mol. Its IUPAC name is 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline
PubChem CID177130822
Molecular FormulaC52H35NO
Molecular Weight702.94 g/mol
Exact Mass702.35
IUPAC Name3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline
SMILES[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc([2H])c1-c1c([2H])cc2c(oc3c([2H])c([2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c32)c1[2H]
InChIInChI=1S/C52H35NO/c1-4-10-36(11-5-1)39-18-26-45(27-19-39)53(46-28-20-40(21-29-46)37-12-6-2-7-13-37)47-30-22-41(23-31-47)44-24-32-48-51(35-44)54-50-33-25-42-16-17-43(34-49(42)52(48)50)38-14-8-3-9-15-38/h1-35H/i3D,8D,9D,14D,15D,16D,17D,22D,23D,24D,25D,33D,35D
InChIKeyPMXKZTIQYRCNGG-GOIPJJOKSA-N
XLogP14.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline with MolForge

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Related Compounds

2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 170941936
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
4-(1,5,6,8,9,10,11-heptadeuterionaphtho[2,1-b][1]benzofuran-3-yl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylaniline
CID 170941966
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 168748627
N-dibenzofuran-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzofuran-3-amine
CID 177287348
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738619
N-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-(1,5,6,11-tetradeuterionaphtho[2,1-b][1]benzofuran-2-yl)naphthalen-2-amine
CID 170941942
2-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749093
2-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-9-amine
CID 177130958
1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170662939
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-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451079

Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline (CID 177130822) is 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline is [2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc([2H])c1-c1c([2H])cc2c(oc3c([2H])c([2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c32)c1[2H].
What is the InChIKey of 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is PMXKZTIQYRCNGG-GOIPJJOKSA-N. The full InChI is InChI=1S/C52H35NO/c1-4-10-36(11-5-1)39-18-26-45(27-19-39)53(46-28-20-40(21-29-46)37-12-6-2-7-13-37)47-30-22-41(23-31-47)44-24-32-48-51(35-44)54-50-33-25-42-16-17-43(34-49(42)52(48)50)38-14-8-3-9-15-38/h1-35H/i3D,8D,9D,14D,15D,16D,17D,22D,23D,24D,25D,33D,35D.
What are the key properties of 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline?
3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 702.94 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 177130822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).