hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

C75H114N10O6 — CID 87495176

IUPAChexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C75H114N10O6/c1-7-13-19-25-28-31-37-43-64(40-34-22-16-10-4)89-67(86)58-46-52-61(53-47-58)76-70-79-73-81-71(77-62-54-48-59(49-55-62)68(87)90-65(41-35-23-17-11-5)44-38-32-29-26-20-14-8-2)83-75-84-72(82-74(80-70)85(73)75)78-63-56-50-60(51-57-63)69(88)91-66(42-36-24-18-12-6)45-39-33-30-27-21-15-9-3/h46-57,64-66H,7-45H2,1-6H3,(H3,76,77,78,79,80,81,82,83,84)
InChIKeyKZKXDEIDIWDTIA-UHFFFAOYSA-N
MW1251.80 g/mol
LogP20.71
Rot. Bonds48

About hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (PubChem CID 87495176) has the molecular formula C75H114N10O6 and a molecular weight of 1251.80 g/mol. Its IUPAC name is hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.

Molecular Properties

Compound Namehexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
PubChem CID87495176
Molecular FormulaC75H114N10O6
Molecular Weight1251.80 g/mol
Exact Mass1250.89
IUPAC Namehexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C75H114N10O6/c1-7-13-19-25-28-31-37-43-64(40-34-22-16-10-4)89-67(86)58-46-52-61(53-47-58)76-70-79-73-81-71(77-62-54-48-59(49-55-62)68(87)90-65(41-35-23-17-11-5)44-38-32-29-26-20-14-8-2)83-75-84-72(82-74(80-70)85(73)75)78-63-56-50-60(51-57-63)69(88)91-66(42-36-24-18-12-6)45-39-33-30-27-21-15-9-3/h46-57,64-66H,7-45H2,1-6H3,(H3,76,77,78,79,80,81,82,83,84)
InChIKeyKZKXDEIDIWDTIA-UHFFFAOYSA-N
XLogP20.71
TPSA192.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.80
LogP ≤ 520.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367
tridecan-5-yl 4-bromobenzoate
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CID 13141769
2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15981946
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
diheptan-3-yl benzene-1,4-dicarboxylate
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didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 4-acetamidobenzoate
CID 102596170
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
octan-3-yl benzoate
CID 12820016
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The IUPAC name of hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (CID 87495176) is hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.
What is the SMILES notation for hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The canonical SMILES for hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is CCCCCCCCCC(CCCCCC)OC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OC(CCCCCC)CCCCCCCCC)cc5)=NC(=N2)N34)cc1.
What is the InChIKey of hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The InChIKey is KZKXDEIDIWDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H114N10O6/c1-7-13-19-25-28-31-37-43-64(40-34-22-16-10-4)89-67(86)58-46-52-61(53-47-58)76-70-79-73-81-71(77-62-54-48-59(49-55-62)68(87)90-65(41-35-23-17-11-5)44-38-32-29-26-20-14-8-2)83-75-84-72(82-74(80-70)85(73)75)78-63-56-50-60(51-57-63)69(88)91-66(42-36-24-18-12-6)45-39-33-30-27-21-15-9-3/h46-57,64-66H,7-45H2,1-6H3,(H3,76,77,78,79,80,81,82,83,84).
What are the key properties of hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate has a molecular weight of 1251.80 g/mol, XLogP of 20.71, 48 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is sourced from PubChem (CID 87495176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).