2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine

C35H37N3 — CID 147361697

IUPAC2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine
SMILESC=Nc1c(Nc2cc(C(C)(C)C)cc3c2ncc2ccccc23)cc(C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C35H37N3/c1-22-13-9-11-15-26(22)28-17-24(34(2,3)4)19-30(32(28)36-8)38-31-20-25(35(5,6)7)18-29-27-16-12-10-14-23(27)21-37-33(29)31/h9-21,38H,8H2,1-7H3
InChIKeyNBARHMUHNILVRQ-UHFFFAOYSA-N
MW499.70 g/mol
LogP10.03
Rot. Bonds4

About 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine

2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine (PubChem CID 147361697) has the molecular formula C35H37N3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine
PubChem CID147361697
Molecular FormulaC35H37N3
Molecular Weight499.70 g/mol
Exact Mass499.30
IUPAC Name2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine
SMILESC=Nc1c(Nc2cc(C(C)(C)C)cc3c2ncc2ccccc23)cc(C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C35H37N3/c1-22-13-9-11-15-26(22)28-17-24(34(2,3)4)19-30(32(28)36-8)38-31-20-25(35(5,6)7)18-29-27-16-12-10-14-23(27)21-37-33(29)31/h9-21,38H,8H2,1-7H3
InChIKeyNBARHMUHNILVRQ-UHFFFAOYSA-N
XLogP10.03
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-phenanthridin-4-ylphenanthridin-4-amine
CID 147566258
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
N-(5-tert-butyl-2-ethylphenyl)-4-(5,6-dimethyl-3-pyridinyl)naphthalen-1-amine
CID 142235391
14,29,44-tritert-butyltridecacyclo[32.11.1.14,12.119,27.02,33.03,17.06,11.018,32.021,26.036,41.042,46.016,48.031,47]octatetraconta-1(45),2,4,6,8,10,12(48),13,15,17,19,21,23,25,27(47),28,30,32,34,36,38,40,42(46),43-tetracosaene
CID 132518134
1,4-dimethylphenanthridine
CID 122403892
2-N-(4-tert-butylphenyl)-5-isocyano-3-N-(2-methylphenyl)pyridine-2,3-diamine
CID 140794388
zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)
CID 156629527
6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole
CID 158153460
2-methylphenanthridine
CID 14384826
3-tert-butyl-N-(3-methylphenyl)naphthalen-1-amine
CID 171341912
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine?
The IUPAC name of 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine (CID 147361697) is 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine is C=Nc1c(Nc2cc(C(C)(C)C)cc3c2ncc2ccccc23)cc(C(C)(C)C)cc1-c1ccccc1C.
What is the InChIKey of 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine?
The InChIKey is NBARHMUHNILVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3/c1-22-13-9-11-15-26(22)28-17-24(34(2,3)4)19-30(32(28)36-8)38-31-20-25(35(5,6)7)18-29-27-16-12-10-14-23(27)21-37-33(29)31/h9-21,38H,8H2,1-7H3.
What are the key properties of 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine?
2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine has a molecular weight of 499.70 g/mol, XLogP of 10.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine is sourced from PubChem (CID 147361697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).