10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

C54H61N3O6 — CID 10985717

IUPAC10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C54H61N3O6/c1-5-9-13-17-21-31(22-18-14-10-6-2)56-51(60)35-27-25-33-34-26-28-36-42-40(54(63)57(52(36)61)32(23-19-15-11-7-3)24-20-16-12-8-4)30-38-46(44(34)42)45-37(47-48(38)50(59)55-49(47)58)29-39(53(56)62)41(35)43(33)45/h25-32H,5-24H2,1-4H3,(H,55,58,59)
InChIKeyZGWBXEGSBDMLDR-UHFFFAOYSA-N
MW848.10 g/mol
LogP12.16
Rot. Bonds22

About 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (PubChem CID 10985717) has the molecular formula C54H61N3O6 and a molecular weight of 848.10 g/mol. Its IUPAC name is 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.

Molecular Properties

Compound Name10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
PubChem CID10985717
Molecular FormulaC54H61N3O6
Molecular Weight848.10 g/mol
Exact Mass847.46
IUPAC Name10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C54H61N3O6/c1-5-9-13-17-21-31(22-18-14-10-6-2)56-51(60)35-27-25-33-34-26-28-36-42-40(54(63)57(52(36)61)32(23-19-15-11-7-3)24-20-16-12-8-4)30-38-46(44(34)42)45-37(47-48(38)50(59)55-49(47)58)29-39(53(56)62)41(35)43(33)45/h25-32H,5-24H2,1-4H3,(H,55,58,59)
InChIKeyZGWBXEGSBDMLDR-UHFFFAOYSA-N
XLogP12.16
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.10
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The IUPAC name of 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (CID 10985717) is 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.
What is the SMILES notation for 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The canonical SMILES for 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)[nH]c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.
What is the InChIKey of 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The InChIKey is ZGWBXEGSBDMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N3O6/c1-5-9-13-17-21-31(22-18-14-10-6-2)56-51(60)35-27-25-33-34-26-28-36-42-40(54(63)57(52(36)61)32(23-19-15-11-7-3)24-20-16-12-8-4)30-38-46(44(34)42)45-37(47-48(38)50(59)55-49(47)58)29-39(53(56)62)41(35)43(33)45/h25-32H,5-24H2,1-4H3,(H,55,58,59).
What are the key properties of 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone has a molecular weight of 848.10 g/mol, XLogP of 12.16, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is sourced from PubChem (CID 10985717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).