N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline

C40H41N3 — CID 141326767

IUPACN,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline
SMILESCc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cnc12
InChIInChI=1S/C40H41N3/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-15-31(16-10-28)43(32-17-11-29(12-18-32)39(3,4)5)33-19-13-30(14-20-33)40(6,7)8/h9-25H,1-8H3
InChIKeyJLAMHOIDLBUZNM-UHFFFAOYSA-N
MW563.79 g/mol
LogP11.13
Rot. Bonds4

About N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline

N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline (PubChem CID 141326767) has the molecular formula C40H41N3 and a molecular weight of 563.79 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline
PubChem CID141326767
Molecular FormulaC40H41N3
Molecular Weight563.79 g/mol
Exact Mass563.33
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline
SMILESCc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cnc12
InChIInChI=1S/C40H41N3/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-15-31(16-10-28)43(32-17-11-29(12-18-32)39(3,4)5)33-19-13-30(14-20-33)40(6,7)8/h9-25H,1-8H3
InChIKeyJLAMHOIDLBUZNM-UHFFFAOYSA-N
XLogP11.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)-N,N-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
CID 141326764
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,4-dimethyl-3-pyridinyl)pyrene-1,3,6,8-tetramine
CID 176876788
3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline
CID 175546630
7-tert-butyl-4-methylquinoline
CID 176586336
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915
N,N-bis(4-tert-butylphenyl)-4-methyl-3-phenylaniline
CID 139326805
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171
N,N-bis(4-tert-butylphenyl)-4-methylaniline;4-tert-butyl-N,N-bis(4-tert-butylphenyl)aniline;1-tert-butyl-3,5-dimethylbenzene;N-(4-tert-butylphenyl)-4-methyl-N-(4-methylphenyl)aniline;1,3-ditert-butyl-5-methylbenzene;1,3,5-tritert-butylbenzene
CID 165070173
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline (CID 141326767) is N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline is Cc1ccnc2c1ccc1c(C)c(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cnc12.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline?
The InChIKey is JLAMHOIDLBUZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3/c1-26-23-24-41-37-34(26)21-22-35-27(2)36(25-42-38(35)37)28-9-15-31(16-10-28)43(32-17-11-29(12-18-32)39(3,4)5)33-19-13-30(14-20-33)40(6,7)8/h9-25H,1-8H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline?
N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline has a molecular weight of 563.79 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-(4,7-dimethyl-1,10-phenanthrolin-3-yl)aniline is sourced from PubChem (CID 141326767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).