4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate

C72H85N9O13 — CID 171768405

IUPAC4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
SMILESCc1ccc(OCCCCOC(=O)C(C)CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C72H85N9O13/c1-46(2)93-69(83)52(9)55(72(86)94-47(3)4)45-54(71(85)92-39-21-18-36-89-67-33-30-50(7)42-64(67)81-77-60-26-14-15-27-61(60)78-81)44-53(70(84)91-38-20-17-35-88-66-32-29-49(6)41-63(66)80-75-58-24-12-13-25-59(58)76-80)43-51(8)68(82)90-37-19-16-34-87-65-31-28-48(5)40-62(65)79-73-56-22-10-11-23-57(56)74-79/h10-15,22-33,40-42,46-47,51-55H,16-21,34-39,43-45H2,1-9H3
InChIKeySNTKGPIBKCGOIA-UHFFFAOYSA-N
MW1284.52 g/mol
LogP12.51
Rot. Bonds35

About 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate

4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate (PubChem CID 171768405) has the molecular formula C72H85N9O13 and a molecular weight of 1284.52 g/mol. Its IUPAC name is 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate.

Molecular Properties

Compound Name4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
PubChem CID171768405
Molecular FormulaC72H85N9O13
Molecular Weight1284.52 g/mol
Exact Mass1283.63
IUPAC Name4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
SMILESCc1ccc(OCCCCOC(=O)C(C)CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C72H85N9O13/c1-46(2)93-69(83)52(9)55(72(86)94-47(3)4)45-54(71(85)92-39-21-18-36-89-67-33-30-50(7)42-64(67)81-77-60-26-14-15-27-61(60)78-81)44-53(70(84)91-38-20-17-35-88-66-32-29-49(6)41-63(66)80-75-58-24-12-13-25-59(58)76-80)43-51(8)68(82)90-37-19-16-34-87-65-31-28-48(5)40-62(65)79-73-56-22-10-11-23-57(56)74-79/h10-15,22-33,40-42,46-47,51-55H,16-21,34-39,43-45H2,1-9H3
InChIKeySNTKGPIBKCGOIA-UHFFFAOYSA-N
XLogP12.51
TPSA251.32 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.52
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate with MolForge

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Related Compounds

4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
CID 171768311
4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768265
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768357
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
CID 171768564
1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea
CID 5298641
2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
CID 126655961

Frequently Asked Questions

What is the IUPAC name of 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate?
The IUPAC name of 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate (CID 171768405) is 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate.
What is the SMILES notation for 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate?
The canonical SMILES for 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate is Cc1ccc(OCCCCOC(=O)C(C)CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCCCOc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate?
The InChIKey is SNTKGPIBKCGOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H85N9O13/c1-46(2)93-69(83)52(9)55(72(86)94-47(3)4)45-54(71(85)92-39-21-18-36-89-67-33-30-50(7)42-64(67)81-77-60-26-14-15-27-61(60)78-81)44-53(70(84)91-38-20-17-35-88-66-32-29-49(6)41-63(66)80-75-58-24-12-13-25-59(58)76-80)43-51(8)68(82)90-37-19-16-34-87-65-31-28-48(5)40-62(65)79-73-56-22-10-11-23-57(56)74-79/h10-15,22-33,40-42,46-47,51-55H,16-21,34-39,43-45H2,1-9H3.
What are the key properties of 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate?
4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate has a molecular weight of 1284.52 g/mol, XLogP of 12.51, 35 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate is sourced from PubChem (CID 171768405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).