8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol

C55H56N16O4 — CID 20681735

IUPAC8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol
SMILESCc1cc(Nc2nc(NCCO)nc(Nc3ccc(Nc4nc(NCCO)nc(Nc5cc(C)cc6cc(C)c(/N=N/c7ccccc7C)c(O)c56)n4)c(C)c3)n2)c2c(O)c(/N=N/c3ccccc3C)c(C)cc2c1
InChIInChI=1S/C55H56N16O4/c1-29-22-36-26-34(6)46(70-68-40-14-10-8-12-31(40)3)48(74)44(36)42(24-29)60-54-64-50(56-18-20-72)62-52(66-54)58-38-16-17-39(33(5)28-38)59-53-63-51(57-19-21-73)65-55(67-53)61-43-25-30(2)23-37-27-35(7)47(49(75)45(37)43)71-69-41-15-11-9-13-32(41)4/h8-17,22-28,72-75H,18-21H2,1-7H3,(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67)/b70-68+,71-69+
InChIKeyBCTCAYZISPSKFR-LHKZJUFUSA-N
MW1005.16 g/mol
LogP12.55
Rot. Bonds18

About 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol

8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol (PubChem CID 20681735) has the molecular formula C55H56N16O4 and a molecular weight of 1005.16 g/mol. Its IUPAC name is 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol
PubChem CID20681735
Molecular FormulaC55H56N16O4
Molecular Weight1005.16 g/mol
Exact Mass1004.47
IUPAC Name8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol
SMILESCc1cc(Nc2nc(NCCO)nc(Nc3ccc(Nc4nc(NCCO)nc(Nc5cc(C)cc6cc(C)c(/N=N/c7ccccc7C)c(O)c56)n4)c(C)c3)n2)c2c(O)c(/N=N/c3ccccc3C)c(C)cc2c1
InChIInChI=1S/C55H56N16O4/c1-29-22-36-26-34(6)46(70-68-40-14-10-8-12-31(40)3)48(74)44(36)42(24-29)60-54-64-50(56-18-20-72)62-52(66-54)58-38-16-17-39(33(5)28-38)59-53-63-51(57-19-21-73)65-55(67-53)61-43-25-30(2)23-37-27-35(7)47(49(75)45(37)43)71-69-41-15-11-9-13-32(41)4/h8-17,22-28,72-75H,18-21H2,1-7H3,(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67)/b70-68+,71-69+
InChIKeyBCTCAYZISPSKFR-LHKZJUFUSA-N
XLogP12.55
TPSA279.88 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.16
LogP ≤ 512.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol?
The IUPAC name of 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol (CID 20681735) is 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol.
What is the SMILES notation for 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol?
The canonical SMILES for 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol is Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(Nc4nc(NCCO)nc(Nc5cc(C)cc6cc(C)c(/N=N/c7ccccc7C)c(O)c56)n4)c(C)c3)n2)c2c(O)c(/N=N/c3ccccc3C)c(C)cc2c1.
What is the InChIKey of 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol?
The InChIKey is BCTCAYZISPSKFR-LHKZJUFUSA-N. The full InChI is InChI=1S/C55H56N16O4/c1-29-22-36-26-34(6)46(70-68-40-14-10-8-12-31(40)3)48(74)44(36)42(24-29)60-54-64-50(56-18-20-72)62-52(66-54)58-38-16-17-39(33(5)28-38)59-53-63-51(57-19-21-73)65-55(67-53)61-43-25-30(2)23-37-27-35(7)47(49(75)45(37)43)71-69-41-15-11-9-13-32(41)4/h8-17,22-28,72-75H,18-21H2,1-7H3,(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67)/b70-68+,71-69+.
What are the key properties of 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol?
8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol has a molecular weight of 1005.16 g/mol, XLogP of 12.55, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol is sourced from PubChem (CID 20681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).