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

C70H81N5O — CID 176782540

IUPAC3-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
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ncccc5Nc5c(-c6cc(C(C)(C)C)ccc6C(C)(C)C)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C70H81N5O/c1-65(2,3)44-28-32-57(69(13,14)15)53(37-44)55-39-47(68(10,11)12)40-56(54-38-45(66(4,5)6)29-33-58(54)70(16,17)18)63(55)74-59-26-22-35-72-64(59)73-48-23-21-24-49(42-48)76-50-30-31-52-51-25-19-20-27-60(51)75(61(52)43-50)62-41-46(34-36-71-62)67(7,8)9/h19-43,74H,1-18H3,(H,72,73)
InChIKeyJUQYWKSEQCXGGE-UHFFFAOYSA-N
MW1008.45 g/mol
LogP19.97
Rot. Bonds9

About 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

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 (PubChem CID 176782540) has the molecular formula C70H81N5O and a molecular weight of 1008.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID176782540
Molecular FormulaC70H81N5O
Molecular Weight1008.45 g/mol
Exact Mass1007.64
IUPAC Name3-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
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ncccc5Nc5c(-c6cc(C(C)(C)C)ccc6C(C)(C)C)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C70H81N5O/c1-65(2,3)44-28-32-57(69(13,14)15)53(37-44)55-39-47(68(10,11)12)40-56(54-38-45(66(4,5)6)29-33-58(54)70(16,17)18)63(55)74-59-26-22-35-72-64(59)73-48-23-21-24-49(42-48)76-50-30-31-52-51-25-19-20-27-60(51)75(61(52)43-50)62-41-46(34-36-71-62)67(7,8)9/h19-43,74H,1-18H3,(H,72,73)
InChIKeyJUQYWKSEQCXGGE-UHFFFAOYSA-N
XLogP19.97
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.45
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
5-N-tert-butyl-4-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5-diamine
CID 176735542
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-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
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-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
CID 166808421
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene
CID 168811556
6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine
CID 153411451
1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ncccc5Nc5c(-c6cc(C(C)(C)C)ccc6C(C)(C)C)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 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?
The InChIKey is JUQYWKSEQCXGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81N5O/c1-65(2,3)44-28-32-57(69(13,14)15)53(37-44)55-39-47(68(10,11)12)40-56(54-38-45(66(4,5)6)29-33-58(54)70(16,17)18)63(55)74-59-26-22-35-72-64(59)73-48-23-21-24-49(42-48)76-50-30-31-52-51-25-19-20-27-60(51)75(61(52)43-50)62-41-46(34-36-71-62)67(7,8)9/h19-43,74H,1-18H3,(H,72,73).
What are the key properties of 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?
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 has a molecular weight of 1008.45 g/mol, XLogP of 19.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176782540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).