2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol

C45H45N3O — CID 154590152

IUPAC2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3ccc(-c4cc(-c5ccccc5)cc(C(C)(C)c5ccccc5)n4)nc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H45N3O/c1-43(2,3)32-27-35(44(4,5)6)41(49)39(28-32)48-38-22-16-15-21-33(38)34-23-24-36(47-42(34)48)37-25-30(29-17-11-9-12-18-29)26-40(46-37)45(7,8)31-19-13-10-14-20-31/h9-28,49H,1-8H3
InChIKeyIAYCPTLRWBSWIS-UHFFFAOYSA-N
MW643.88 g/mol
LogP11.53
Rot. Bonds5

About 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol

2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154590152) has the molecular formula C45H45N3O and a molecular weight of 643.88 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol
PubChem CID154590152
Molecular FormulaC45H45N3O
Molecular Weight643.88 g/mol
Exact Mass643.36
IUPAC Name2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3ccc(-c4cc(-c5ccccc5)cc(C(C)(C)c5ccccc5)n4)nc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H45N3O/c1-43(2,3)32-27-35(44(4,5)6)41(49)39(28-32)48-38-22-16-15-21-33(38)34-23-24-36(47-42(34)48)37-25-30(29-17-11-9-12-18-29)26-40(46-37)45(7,8)31-19-13-10-14-20-31/h9-28,49H,1-8H3
InChIKeyIAYCPTLRWBSWIS-UHFFFAOYSA-N
XLogP11.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.88
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]phenol;platinum
CID 154589915
2-[3,6-ditert-butyl-2-[4-phenyl-6-(N-phenylanilino)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol;2,4-ditert-butyl-6-[2-[4-phenyl-6-(N-phenylanilino)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol;platinum
CID 158783290
2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154589990
2,4-ditert-butyl-6-[2-[3-[dimethyl(pyridin-2-yl)silyl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]phenol;2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol;2-[2-[3-[dimethyl(pyridin-2-yl)silyl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]-4,6-diethylphenol;2-[2-[3-[dimethyl(pyridin-2-yl)silyl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]-4,6-dimethylphenol;2-[2-[3-[dimethyl(pyridin-2-yl)silyl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]-4,6-di(propan-2-yl)phenol;2-[2-[3-[dimethyl(pyridin-2-yl)silyl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]phenol;platinum
CID 159005496
2,4-ditert-butyl-6-[6-tert-butyl-9-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[6-tert-butyl-9-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[9-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylbenzene-2-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[9-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;platinum
CID 158082555
2-[2-[6-[dimethyl(phenyl)silyl]-4-phenyl-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154590095
2-[2-[6-(phenoxy)-4-phenyl-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol;platinum
CID 154590125
2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
CID 164823467
2,4-ditert-butyl-6-[9-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]benzenethiolate;2,4-ditert-butyl-6-[9-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]benzenethiolate;2,4-ditert-butyl-6-[9-[3-(4-tert-butyl-2-pyridinyl)-5-phenylbenzene-2-id-1-yl]pyrido[2,3-b]indol-2-yl]benzenethiolate;tris(platinum(2+))
CID 159141977
2-[2-[3-(N-(4-tert-butyl-2-pyridinyl)anilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154589840
2-[2-[3-tert-butyl-5-[dimethyl(pyridin-2-yl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154590001
2-[2-[3-[2-[4-(2,6-dimethylphenyl)-2-pyridinyl]propan-2-yl]benzene-2-id-1-yl]pyrido[2,3-b]indol-9-yl]phenol;platinum
CID 154590060

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol (CID 154590152) is 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol is CC(C)(C)c1cc(-n2c3ccccc3c3ccc(-c4cc(-c5ccccc5)cc(C(C)(C)c5ccccc5)n4)nc32)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol?
The InChIKey is IAYCPTLRWBSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O/c1-43(2,3)32-27-35(44(4,5)6)41(49)39(28-32)48-38-22-16-15-21-33(38)34-23-24-36(47-42(34)48)37-25-30(29-17-11-9-12-18-29)26-40(46-37)45(7,8)31-19-13-10-14-20-31/h9-28,49H,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol?
2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 643.88 g/mol, XLogP of 11.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[4-phenyl-6-(2-phenylpropan-2-yl)-2-pyridinyl]pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154590152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).