2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine

C51H37NO — CID 177069522

IUPAC2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C51H37NO/c1-51(2)45-19-11-9-17-42(45)43-30-29-40(33-46(43)51)52(39-27-25-37(26-28-39)36-23-21-35(22-24-36)34-13-5-3-6-14-34)47-32-31-41(38-15-7-4-8-16-38)50-49(47)44-18-10-12-20-48(44)53-50/h3-33H,1-2H3/i4D,7D,8D,10D,12D,15D,16D,18D,20D,31D,32D
InChIKeyAIGRCOJHFAFSEO-QKRBVPFMSA-N
MW690.93 g/mol
LogP14.36
Rot. Bonds6

About 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine

2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine (PubChem CID 177069522) has the molecular formula C51H37NO and a molecular weight of 690.93 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

Compound Name2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
PubChem CID177069522
Molecular FormulaC51H37NO
Molecular Weight690.93 g/mol
Exact Mass690.36
IUPAC Name2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C51H37NO/c1-51(2)45-19-11-9-17-42(45)43-30-29-40(33-46(43)51)52(39-27-25-37(26-28-39)36-23-21-35(22-24-36)34-13-5-3-6-14-34)47-32-31-41(38-15-7-4-8-16-38)50-49(47)44-18-10-12-20-48(44)53-50/h3-33H,1-2H3/i4D,7D,8D,10D,12D,15D,16D,18D,20D,31D,32D
InChIKeyAIGRCOJHFAFSEO-QKRBVPFMSA-N
XLogP14.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-[8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167403290
2,3,4,6,7,8,9-heptadeuterio-N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 171589084
9,9-dimethyl-N-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-7-yl]naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-2-amine
CID 170675074
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-amine
CID 176607735
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 140867108
N-(9,9-dimethylfluoren-2-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-12-amine
CID 176598088
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791446
9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine
CID 163994090
N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-4-phenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-1-amine;7,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzofuran-1-amine;7,7-dimethyl-N-phenanthren-9-yl-N,4-diphenylfluoreno[2,3-b][1]benzofuran-1-amine
CID 158598919
N-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-N-(4-phenylphenyl)fluoreno[1,2-b][1]benzofuran-7-amine
CID 134393187
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-(2-dibenzofuran-1-ylphenyl)-9,9-dimethyl-N-[4-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583353

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The IUPAC name of 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine (CID 177069522) is 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine.
What is the SMILES notation for 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The canonical SMILES for 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The InChIKey is AIGRCOJHFAFSEO-QKRBVPFMSA-N. The full InChI is InChI=1S/C51H37NO/c1-51(2)45-19-11-9-17-42(45)43-30-29-40(33-46(43)51)52(39-27-25-37(26-28-39)36-23-21-35(22-24-36)34-13-5-3-6-14-34)47-32-31-41(38-15-7-4-8-16-38)50-49(47)44-18-10-12-20-48(44)53-50/h3-33H,1-2H3/i4D,7D,8D,10D,12D,15D,16D,18D,20D,31D,32D.
What are the key properties of 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine has a molecular weight of 690.93 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,9-hexadeuterio-N-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 177069522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).