2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine

C59H54F4N4O — CID 172530460

IUPAC2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCC(C)(C)c1cc(Nc2ccccc2Nc2c(-c3cc(F)cc(F)c3)cc(C(C)(C)C)cc2-c2cc(F)cc(F)c2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C59H54F4N4O/c1-57(2,3)37-20-21-64-55(30-37)67-53-17-13-10-14-47(53)48-19-18-45(34-54(48)67)68-46-27-38(58(4,5)6)26-44(33-46)65-51-15-11-12-16-52(51)66-56-49(35-22-40(60)31-41(61)23-35)28-39(59(7,8)9)29-50(56)36-24-42(62)32-43(63)25-36/h10-34,65-66H,1-9H3
InChIKeyJGPWZERJSSQWOY-UHFFFAOYSA-N
MW911.10 g/mol
LogP17.24
Rot. Bonds9

About 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine

2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (PubChem CID 172530460) has the molecular formula C59H54F4N4O and a molecular weight of 911.10 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
PubChem CID172530460
Molecular FormulaC59H54F4N4O
Molecular Weight911.10 g/mol
Exact Mass910.42
IUPAC Name2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCC(C)(C)c1cc(Nc2ccccc2Nc2c(-c3cc(F)cc(F)c3)cc(C(C)(C)C)cc2-c2cc(F)cc(F)c2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C59H54F4N4O/c1-57(2,3)37-20-21-64-55(30-37)67-53-17-13-10-14-47(53)48-19-18-45(34-54(48)67)68-46-27-38(58(4,5)6)26-44(33-46)65-51-15-11-12-16-52(51)66-56-49(35-22-40(60)31-41(61)23-35)28-39(59(7,8)9)29-50(56)36-24-42(62)32-43(63)25-36/h10-34,65-66H,1-9H3
InChIKeyJGPWZERJSSQWOY-UHFFFAOYSA-N
XLogP17.24
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 517.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine with MolForge

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Related Compounds

4-(3-(trifluoromethoxy)phenyl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]-imidazole
CID 11534895
(1S,3S)-N1-((5-(benzyloxy)-1-methyl-1H-indol-3-yl)methyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
CID 44442148
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
CID 90013773
N',N'-dimethyl-N-[6-[3-[3-(trifluoromethoxy)phenyl]-1H-indol-5-yl]pyrazin-2-yl]ethane-1,2-diamine
CID 145962852
N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 154632599
(2-Aminoethyl)(5-methoxy-7-methylpyridino[4,3-c]carbazolyl)amine
CID 471281
2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 155544324
{2-[(5-Methoxy-7-methylpyridino[4,3-c]carbazolyl)amino]ethyl}dimethylamine
CID 471280
(5-Methoxy-7-methylpyridino[4,3-c]carbazolyl)(2-piperidylethyl)amine
CID 471285
8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
CID 154700483
1-methyl-N-(3-phenoxyphenyl)-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-6-amine
CID 71728624
PDE10A-IN-2 (hydrochloride)
CID 162640824

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (CID 172530460) is 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine is CC(C)(C)c1cc(Nc2ccccc2Nc2c(-c3cc(F)cc(F)c3)cc(C(C)(C)C)cc2-c2cc(F)cc(F)c2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The InChIKey is JGPWZERJSSQWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54F4N4O/c1-57(2,3)37-20-21-64-55(30-37)67-53-17-13-10-14-47(53)48-19-18-45(34-54(48)67)68-46-27-38(58(4,5)6)26-44(33-46)65-51-15-11-12-16-52(51)66-56-49(35-22-40(60)31-41(61)23-35)28-39(59(7,8)9)29-50(56)36-24-42(62)32-43(63)25-36/h10-34,65-66H,1-9H3.
What are the key properties of 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine has a molecular weight of 911.10 g/mol, XLogP of 17.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine is sourced from PubChem (CID 172530460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).