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

C59H52F6N4O — CID 172530489

IUPAC2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(-c3c(F)cc(F)cc3F)cc(C(C)(C)C)cc2-c2c(F)cc(F)cc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C59H52F6N4O/c1-57(2,3)33-20-21-66-53(26-33)69-51-17-13-10-14-41(51)42-19-18-39(32-52(42)69)70-40-23-34(58(4,5)6)22-38(31-40)67-49-15-11-12-16-50(49)68-56-43(54-45(62)27-36(60)28-46(54)63)24-35(59(7,8)9)25-44(56)55-47(64)29-37(61)30-48(55)65/h10-32,67-68H,1-9H3
InChIKeyBTYOJYUMWIVVRR-UHFFFAOYSA-N
MW947.08 g/mol
LogP17.52
Rot. Bonds9

About 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (PubChem CID 172530489) has the molecular formula C59H52F6N4O and a molecular weight of 947.08 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
PubChem CID172530489
Molecular FormulaC59H52F6N4O
Molecular Weight947.08 g/mol
Exact Mass946.40
IUPAC Name2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(-c3c(F)cc(F)cc3F)cc(C(C)(C)C)cc2-c2c(F)cc(F)cc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C59H52F6N4O/c1-57(2,3)33-20-21-66-53(26-33)69-51-17-13-10-14-41(51)42-19-18-39(32-52(42)69)70-40-23-34(58(4,5)6)22-38(31-40)67-49-15-11-12-16-50(49)68-56-43(54-45(62)27-36(60)28-46(54)63)24-35(59(7,8)9)25-44(56)55-47(64)29-37(61)30-48(55)65/h10-32,67-68H,1-9H3
InChIKeyBTYOJYUMWIVVRR-UHFFFAOYSA-N
XLogP17.52
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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
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CID 44442148
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
CID 90013773
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CID 145962852
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CID 154632599
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CID 471281
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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
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PDE10A-IN-2 (hydrochloride)
CID 162640824

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (CID 172530489) is 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)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(-c3c(F)cc(F)cc3F)cc(C(C)(C)C)cc2-c2c(F)cc(F)cc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The InChIKey is BTYOJYUMWIVVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52F6N4O/c1-57(2,3)33-20-21-66-53(26-33)69-51-17-13-10-14-41(51)42-19-18-39(32-52(42)69)70-40-23-34(58(4,5)6)22-38(31-40)67-49-15-11-12-16-50(49)68-56-43(54-45(62)27-36(60)28-46(54)63)24-35(59(7,8)9)25-44(56)55-47(64)29-37(61)30-48(55)65/h10-32,67-68H,1-9H3.
What are the key properties of 2-N-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)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(2,4,6-trifluorophenyl)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 947.08 g/mol, XLogP of 17.52, 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(2,4,6-trifluorophenyl)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 172530489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).