N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

C33H48N2S — CID 155246140

IUPACN-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(S(C(C)C)(C(C)C)C(C)C)n1
InChIInChI=1S/C33H48N2S/c1-22(2)28-18-14-19-29(23(3)4)33(28)35-32(27-16-12-11-13-17-27)30-20-15-21-31(34-30)36(24(5)6,25(7)8)26(9)10/h11-26,32,35H,1-10H3
InChIKeyGRAFUPSGRCFITO-UHFFFAOYSA-N
MW504.83 g/mol
LogP9.92
Rot. Bonds10

About N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 155246140) has the molecular formula C33H48N2S and a molecular weight of 504.83 g/mol. Its IUPAC name is N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
PubChem CID155246140
Molecular FormulaC33H48N2S
Molecular Weight504.83 g/mol
Exact Mass504.35
IUPAC NameN-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(S(C(C)C)(C(C)C)C(C)C)n1
InChIInChI=1S/C33H48N2S/c1-22(2)28-18-14-19-29(23(3)4)33(28)35-32(27-16-12-11-13-17-27)30-20-15-21-31(34-30)36(24(5)6,25(7)8)26(9)10/h11-26,32,35H,1-10H3
InChIKeyGRAFUPSGRCFITO-UHFFFAOYSA-N
XLogP9.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzhydryl-2,6-di(propan-2-yl)aniline
CID 100979408
N-[[6-(2-methylphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 20637527
N-[(6-phenyl-2-pyridinyl)-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 59760636
N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
CID 162578373
2,6-di(propan-2-yl)-N-[(R)-(2-propan-2-ylphenyl)-(6-pyridin-2-yl-2-pyridinyl)methyl]aniline
CID 102236466
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933167
6-[2-[[2,6-di(propan-2-yl)anilino]-phenylmethyl]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-ol
CID 71089292
N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933136
N-[[6-[4-(dimethylamino)phenyl]-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;N-[[6-(3,5-dimethylphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;N-[[6-(3-methoxyphenyl)-2-pyridinyl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 158714877
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933179
N-[(R)-[6-(1H-indol-2-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 102236465
N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 143208735

Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (CID 155246140) is N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(S(C(C)C)(C(C)C)C(C)C)n1.
What is the InChIKey of N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is GRAFUPSGRCFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2S/c1-22(2)28-18-14-19-29(23(3)4)33(28)35-32(27-16-12-11-13-17-27)30-20-15-21-31(34-30)36(24(5)6,25(7)8)26(9)10/h11-26,32,35H,1-10H3.
What are the key properties of N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 504.83 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[6-[tri(propan-2-yl)-λ4-sulfanyl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 155246140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).