3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine

C42H33F3N2O — CID 23593397

IUPAC3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine
SMILESCc1ccc2c(c1)-c1cc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc1C2(C)C
InChIInChI=1S/C42H33F3N2O/c1-26-10-20-37-35(22-26)36-23-31(17-21-38(36)41(37,2)3)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-39(33)48-40(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3
InChIKeySEPITDQOPVWIBO-UHFFFAOYSA-N
MW638.73 g/mol
LogP12.46
Rot. Bonds5

About 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine

3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine (PubChem CID 23593397) has the molecular formula C42H33F3N2O and a molecular weight of 638.73 g/mol. Its IUPAC name is 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine
PubChem CID23593397
Molecular FormulaC42H33F3N2O
Molecular Weight638.73 g/mol
Exact Mass638.25
IUPAC Name3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine
SMILESCc1ccc2c(c1)-c1cc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc1C2(C)C
InChIInChI=1S/C42H33F3N2O/c1-26-10-20-37-35(22-26)36-23-31(17-21-38(36)41(37,2)3)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-39(33)48-40(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3
InChIKeySEPITDQOPVWIBO-UHFFFAOYSA-N
XLogP12.46
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethyl-9H-fluoren-2-yl)dibenzo(b,d)furan-1-amine
CID 130266840
7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine
CID 23593088
7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593098
N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzofuran-3-amine
CID 23593121
N-(4-fluorophenyl)-N,7-dimethyldibenzofuran-3-amine
CID 23593175
7-N-(4-fluorophenyl)-7-N,9,9-trimethyl-2-N-(8-methyldibenzofuran-2-yl)-2-N-phenylfluorene-2,7-diamine
CID 23593180
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593199
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593201
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593205
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)dibenzofuran-3,7-diamine
CID 23593206
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593209
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593213

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine (CID 23593397) is 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine.
What is the SMILES notation for 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine is Cc1ccc2c(c1)-c1cc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc1C2(C)C.
What is the InChIKey of 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine?
The InChIKey is SEPITDQOPVWIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F3N2O/c1-26-10-20-37-35(22-26)36-23-31(17-21-38(36)41(37,2)3)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-39(33)48-40(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3.
What are the key properties of 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine?
3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine has a molecular weight of 638.73 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]-7-N-(6,9,9-trimethylfluoren-3-yl)dibenzofuran-3,7-diamine is sourced from PubChem (CID 23593397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).