6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine

C61H48N20 — CID 139185534

IUPAC6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc(-c3ccc(C(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)cc3)cc2)n1
InChIInChI=1S/C61H48N20/c62-53-70-49(71-54(63)78-53)41-9-1-33(2-10-41)37-17-25-45(26-18-37)61(46-27-19-38(20-28-46)34-3-11-42(12-4-34)50-72-55(64)79-56(65)73-50,47-29-21-39(22-30-47)35-5-13-43(14-6-35)51-74-57(66)80-58(67)75-51)48-31-23-40(24-32-48)36-7-15-44(16-8-36)52-76-59(68)81-60(69)77-52/h1-32H,(H4,62,63,70,71,78)(H4,64,65,72,73,79)(H4,66,67,74,75,80)(H4,68,69,76,77,81)
InChIKeyGJSZUSMTAPWWDX-UHFFFAOYSA-N
MW1061.19 g/mol
LogP8.80
Rot. Bonds12

About 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine

6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 139185534) has the molecular formula C61H48N20 and a molecular weight of 1061.19 g/mol. Its IUPAC name is 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID139185534
Molecular FormulaC61H48N20
Molecular Weight1061.19 g/mol
Exact Mass1060.44
IUPAC Name6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc(-c3ccc(C(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)cc3)cc2)n1
InChIInChI=1S/C61H48N20/c62-53-70-49(71-54(63)78-53)41-9-1-33(2-10-41)37-17-25-45(26-18-37)61(46-27-19-38(20-28-46)34-3-11-42(12-4-34)50-72-55(64)79-56(65)73-50,47-29-21-39(22-30-47)35-5-13-43(14-6-35)51-74-57(66)80-58(67)75-51)48-31-23-40(24-32-48)36-7-15-44(16-8-36)52-76-59(68)81-60(69)77-52/h1-32H,(H4,62,63,70,71,78)(H4,64,65,72,73,79)(H4,66,67,74,75,80)(H4,68,69,76,77,81)
InChIKeyGJSZUSMTAPWWDX-UHFFFAOYSA-N
XLogP8.80
TPSA362.84 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.19
LogP ≤ 58.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine (CID 139185534) is 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2ccc(-c3ccc(C(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)(c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)c4ccc(-c5ccc(-c6nc(N)nc(N)n6)cc5)cc4)cc3)cc2)n1.
What is the InChIKey of 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GJSZUSMTAPWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N20/c62-53-70-49(71-54(63)78-53)41-9-1-33(2-10-41)37-17-25-45(26-18-37)61(46-27-19-38(20-28-46)34-3-11-42(12-4-34)50-72-55(64)79-56(65)73-50,47-29-21-39(22-30-47)35-5-13-43(14-6-35)51-74-57(66)80-58(67)75-51)48-31-23-40(24-32-48)36-7-15-44(16-8-36)52-76-59(68)81-60(69)77-52/h1-32H,(H4,62,63,70,71,78)(H4,64,65,72,73,79)(H4,66,67,74,75,80)(H4,68,69,76,77,81).
What are the key properties of 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine?
6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1061.19 g/mol, XLogP of 8.80, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[tris[4-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]phenyl]methyl]phenyl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139185534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).