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

C71H80F2N4O — CID 172530436

IUPAC2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)C)c(F)c(C(C)C)c3)c2Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)cc(C(C)C)c1F
InChIInChI=1S/C71H80F2N4O/c1-41(2)55-30-45(31-56(42(3)4)66(55)72)59-36-49(71(15,16)17)37-60(46-32-57(43(5)6)67(73)58(33-46)44(7)8)68(59)76-62-24-20-19-23-61(62)75-50-34-48(70(12,13)14)35-52(39-50)78-51-26-27-54-53-22-18-21-25-63(53)77(64(54)40-51)65-38-47(28-29-74-65)69(9,10)11/h18-44,75-76H,1-17H3
InChIKeyYCCCTVFBTXEDDM-UHFFFAOYSA-N
MW1043.44 g/mol
LogP21.46
Rot. Bonds13

About 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (PubChem CID 172530436) has the molecular formula C71H80F2N4O and a molecular weight of 1043.44 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
PubChem CID172530436
Molecular FormulaC71H80F2N4O
Molecular Weight1043.44 g/mol
Exact Mass1042.63
IUPAC Name2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)C)c(F)c(C(C)C)c3)c2Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)cc(C(C)C)c1F
InChIInChI=1S/C71H80F2N4O/c1-41(2)55-30-45(31-56(42(3)4)66(55)72)59-36-49(71(15,16)17)37-60(46-32-57(43(5)6)67(73)58(33-46)44(7)8)68(59)76-62-24-20-19-23-61(62)75-50-34-48(70(12,13)14)35-52(39-50)78-51-26-27-54-53-22-18-21-25-63(53)77(64(54)40-51)65-38-47(28-29-74-65)69(9,10)11/h18-44,75-76H,1-17H3
InChIKeyYCCCTVFBTXEDDM-UHFFFAOYSA-N
XLogP21.46
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.44
LogP ≤ 521.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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

1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
CID 172530682
2-N-[2,6-bis(2-methylpropyl)phenyl]-1-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 138559355
2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
CID 166808421
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530800
3-N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyridine-2,3-diamine
CID 176782540
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531543
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
1-N-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 176844591
2-[3-tert-butyl-5-[3-[2,6-di(propan-2-yl)-4-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172534377
1-N-[3-[10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indol-2-yl]oxy-5-phenylphenyl]-2-N-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 169031566
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530993

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (CID 172530436) is 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine is CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)C)c(F)c(C(C)C)c3)c2Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)cc(C(C)C)c1F.
What is the InChIKey of 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The InChIKey is YCCCTVFBTXEDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80F2N4O/c1-41(2)55-30-45(31-56(42(3)4)66(55)72)59-36-49(71(15,16)17)37-60(46-32-57(43(5)6)67(73)58(33-46)44(7)8)68(59)76-62-24-20-19-23-61(62)75-50-34-48(70(12,13)14)35-52(39-50)78-51-26-27-54-53-22-18-21-25-63(53)77(64(54)40-51)65-38-47(28-29-74-65)69(9,10)11/h18-44,75-76H,1-17H3.
What are the key properties of 2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]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[4-fluoro-3,5-di(propan-2-yl)phenyl]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 1043.44 g/mol, XLogP of 21.46, 13 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[4-fluoro-3,5-di(propan-2-yl)phenyl]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 172530436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).