1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine

C61H61FN4O — CID 172530941

IUPAC1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2ccc(C(C)(C)C)cc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C61H61FN4O/c1-38(2)48-17-15-18-49(39(3)4)59(48)41-32-45(64-54-19-12-13-20-55(54)65-53-29-24-42(60(5,6)7)34-52(53)40-22-25-44(62)26-23-40)36-47(33-41)67-46-27-28-51-50-16-11-14-21-56(50)66(57(51)37-46)58-35-43(30-31-63-58)61(8,9)10/h11-39,64-65H,1-10H3
InChIKeySVKDHEZKYRCZPL-UHFFFAOYSA-N
MW885.18 g/mol
LogP17.77
Rot. Bonds11

About 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine

1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (PubChem CID 172530941) has the molecular formula C61H61FN4O and a molecular weight of 885.18 g/mol. Its IUPAC name is 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
PubChem CID172530941
Molecular FormulaC61H61FN4O
Molecular Weight885.18 g/mol
Exact Mass884.48
IUPAC Name1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2ccc(C(C)(C)C)cc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C61H61FN4O/c1-38(2)48-17-15-18-49(39(3)4)59(48)41-32-45(64-54-19-12-13-20-55(54)65-53-29-24-42(60(5,6)7)34-52(53)40-22-25-44(62)26-23-40)36-47(33-41)67-46-27-28-51-50-16-11-14-21-56(50)66(57(51)37-46)58-35-43(30-31-63-58)61(8,9)10/h11-39,64-65H,1-10H3
InChIKeySVKDHEZKYRCZPL-UHFFFAOYSA-N
XLogP17.77
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.18
LogP ≤ 517.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-Ethanediamine, N,N-diethyl-N'-(5,6-dimethyl-9-methoxy-6H-pyrido(4,3-b)carbazol-1-yl)-, hemihydrate
CID 3068871
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-[(5-Methoxy-7-methylpyridino[4,3-c]carbazolyl)amino]ethyl}dimethylamine
CID 471280
3-[(5-Methoxy-7-methylpyridino[4,3-c]carbazolyl)amino]propan-1-ol
CID 471282
(5-Methoxy-7-methylpyridino[4,3-c]carbazolyl)(2-piperidylethyl)amine
CID 471285
1,2-Ethanediamine, N,N-dimethyl-N'-(5-methyl-9-(phenylmethoxy)-6H-pyrido(4,3-b)carbazol-1-yl)-
CID 153590
N',N'-diethyl-N-(5-methoxy-11,13-dimethyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-16-yl)propane-1,3-diamine
CID 44284783
8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
CID 154700483
5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
CID 22040469
5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
CID 22041137
6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[1-(2-methylprop-2-enyl)-4-phenylimidazol-2-yl]methyl]isoquinoline-1,6-diamine
CID 57803745

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The IUPAC name of 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (CID 172530941) is 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is CC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2ccc(C(C)(C)C)cc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The InChIKey is SVKDHEZKYRCZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61FN4O/c1-38(2)48-17-15-18-49(39(3)4)59(48)41-32-45(64-54-19-12-13-20-55(54)65-53-29-24-42(60(5,6)7)34-52(53)40-22-25-44(62)26-23-40)36-47(33-41)67-46-27-28-51-50-16-11-14-21-56(50)66(57(51)37-46)58-35-43(30-31-63-58)61(8,9)10/h11-39,64-65H,1-10H3.
What are the key properties of 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine has a molecular weight of 885.18 g/mol, XLogP of 17.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-tert-butyl-2-(4-fluorophenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 172530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).