17-(2,5-ditert-butylphenyl)-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

C68H81N3O6 — CID 10653638

IUPAC17-(2,5-ditert-butylphenyl)-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
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(-c9cc(C(C)(C)C)ccc9C(C)(C)C)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C68H81N3O6/c1-11-15-19-23-27-41(28-24-20-16-12-2)69-61(72)45-34-32-43-44-33-35-46-54-50(64(75)70(62(46)73)42(29-25-21-17-13-3)30-26-22-18-14-4)39-48-58(56(44)54)57-47(38-49(63(69)74)53(45)55(43)57)59-60(48)66(77)71(65(59)76)52-37-40(67(5,6)7)31-36-51(52)68(8,9)10/h31-39,41-42H,11-30H2,1-10H3
InChIKeyKYVDEVWXBYJMSO-UHFFFAOYSA-N
MW1036.41 g/mol
LogP16.21
Rot. Bonds23

About 17-(2,5-ditert-butylphenyl)-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

17-(2,5-ditert-butylphenyl)-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 10653638) has the molecular formula C68H81N3O6 and a molecular weight of 1036.41 g/mol. Its IUPAC name is 17-(2,5-ditert-butylphenyl)-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 Name17-(2,5-ditert-butylphenyl)-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 CID10653638
Molecular FormulaC68H81N3O6
Molecular Weight1036.41 g/mol
Exact Mass1035.61
IUPAC Name17-(2,5-ditert-butylphenyl)-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
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(-c9cc(C(C)(C)C)ccc9C(C)(C)C)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C68H81N3O6/c1-11-15-19-23-27-41(28-24-20-16-12-2)69-61(72)45-34-32-43-44-33-35-46-54-50(64(75)70(62(46)73)42(29-25-21-17-13-3)30-26-22-18-14-4)39-48-58(56(44)54)57-47(38-49(63(69)74)53(45)55(43)57)59-60(48)66(77)71(65(59)76)52-37-40(67(5,6)7)31-36-51(52)68(8,9)10/h31-39,41-42H,11-30H2,1-10H3
InChIKeyKYVDEVWXBYJMSO-UHFFFAOYSA-N
XLogP16.21
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.41
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 17-(2,5-ditert-butylphenyl)-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 17-(2,5-ditert-butylphenyl)-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 17-(2,5-ditert-butylphenyl)-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 10653638) is 17-(2,5-ditert-butylphenyl)-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 17-(2,5-ditert-butylphenyl)-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 17-(2,5-ditert-butylphenyl)-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)n(-c9cc(C(C)(C)C)ccc9C(C)(C)C)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.
What is the InChIKey of 17-(2,5-ditert-butylphenyl)-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 KYVDEVWXBYJMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81N3O6/c1-11-15-19-23-27-41(28-24-20-16-12-2)69-61(72)45-34-32-43-44-33-35-46-54-50(64(75)70(62(46)73)42(29-25-21-17-13-3)30-26-22-18-14-4)39-48-58(56(44)54)57-47(38-49(63(69)74)53(45)55(43)57)59-60(48)66(77)71(65(59)76)52-37-40(67(5,6)7)31-36-51(52)68(8,9)10/h31-39,41-42H,11-30H2,1-10H3.
What are the key properties of 17-(2,5-ditert-butylphenyl)-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?
17-(2,5-ditert-butylphenyl)-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 1036.41 g/mol, XLogP of 16.21, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,5-ditert-butylphenyl)-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 10653638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).