5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine

C27H36N12 — CID 163411444

IUPAC5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine
SMILESCc1c(N)c(N)c(N)c(N)c1-c1cc(-c2c(C)c(N)c(N)c(N)c2N)cc(-c2c(C)c(N)c(N)c(N)c2N)c1
InChIInChI=1S/C27H36N12/c1-7-13(19(31)25(37)22(34)16(7)28)10-4-11(14-8(2)17(29)23(35)26(38)20(14)32)6-12(5-10)15-9(3)18(30)24(36)27(39)21(15)33/h4-6H,28-39H2,1-3H3
InChIKeyAAVILGNJLLNMPD-UHFFFAOYSA-N
MW528.67 g/mol
LogP2.60
Rot. Bonds3

About 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine

5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine (PubChem CID 163411444) has the molecular formula C27H36N12 and a molecular weight of 528.67 g/mol. Its IUPAC name is 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine.

Molecular Properties

Compound Name5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine
PubChem CID163411444
Molecular FormulaC27H36N12
Molecular Weight528.67 g/mol
Exact Mass528.32
IUPAC Name5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine
SMILESCc1c(N)c(N)c(N)c(N)c1-c1cc(-c2c(C)c(N)c(N)c(N)c2N)cc(-c2c(C)c(N)c(N)c(N)c2N)c1
InChIInChI=1S/C27H36N12/c1-7-13(19(31)25(37)22(34)16(7)28)10-4-11(14-8(2)17(29)23(35)26(38)20(14)32)6-12(5-10)15-9(3)18(30)24(36)27(39)21(15)33/h4-6H,28-39H2,1-3H3
InChIKeyAAVILGNJLLNMPD-UHFFFAOYSA-N
XLogP2.60
TPSA312.24 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 52.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine
CID 158961059
4-(2,6-dimethylphenyl)-2,6-dimethylaniline
CID 155131505
3-(2,3-dimethylphenyl)-4,5-dimethyl-6-(4-methylphenyl)benzene-1,2-diamine
CID 54253923
2,3,5,6-tetramethylaniline
CID 3456097
4-(2,3,5,6-tetramethylphenyl)aniline
CID 54912488
4-(4-aminophenyl)-2,3,5,6-tetramethylaniline;hydrate
CID 175596524
2,6-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyridine
CID 157163844
bis(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);dihydrochloride
CID 69109128
3,4-dimethylpyridine-2,6-diamine
CID 23049439
3-methyl-2,4-diphenylnaphthalen-1-amine
CID 174555006
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;hydron;dichloride
CID 51066481
4-(2,3,6-trimethylphenyl)aniline
CID 170384539

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine?
The IUPAC name of 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine (CID 163411444) is 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine.
What is the SMILES notation for 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine?
The canonical SMILES for 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine is Cc1c(N)c(N)c(N)c(N)c1-c1cc(-c2c(C)c(N)c(N)c(N)c2N)cc(-c2c(C)c(N)c(N)c(N)c2N)c1.
What is the InChIKey of 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine?
The InChIKey is AAVILGNJLLNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N12/c1-7-13(19(31)25(37)22(34)16(7)28)10-4-11(14-8(2)17(29)23(35)26(38)20(14)32)6-12(5-10)15-9(3)18(30)24(36)27(39)21(15)33/h4-6H,28-39H2,1-3H3.
What are the key properties of 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine?
5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine has a molecular weight of 528.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine is sourced from PubChem (CID 163411444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).