21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol

C40H36N4O — CID 135541558

IUPAC21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C(N=C54)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1
InChIInChI=1S/C40H36N4O/c1-21-7-9-25(10-8-21)37-29-12-11-26(41-29)17-35-40(5,6)20-33(43-35)27-19-34(45)28-18-32(44-39(27)28)38(31-14-13-30(37)42-31)36-23(3)15-22(2)16-24(36)4/h7-18,43,45H,19-20H2,1-6H3/b33-27-,35-17-,37-29-,38-31+
InChIKeySZZDXYCYCGDYIX-YOGYRXPISA-N
MW588.76 g/mol
LogP8.79
Rot. Bonds2

About 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol

21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol (PubChem CID 135541558) has the molecular formula C40H36N4O and a molecular weight of 588.76 g/mol. Its IUPAC name is 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol.

Molecular Properties

Compound Name21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
PubChem CID135541558
Molecular FormulaC40H36N4O
Molecular Weight588.76 g/mol
Exact Mass588.29
IUPAC Name21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C(N=C54)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1
InChIInChI=1S/C40H36N4O/c1-21-7-9-25(10-8-21)37-29-12-11-26(41-29)17-35-40(5,6)20-33(43-35)27-19-34(45)28-18-32(44-39(27)28)38(31-14-13-30(37)42-31)36-23(3)15-22(2)16-24(36)4/h7-18,43,45H,19-20H2,1-6H3/b33-27-,35-17-,37-29-,38-31+
InChIKeySZZDXYCYCGDYIX-YOGYRXPISA-N
XLogP8.79
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol?
The IUPAC name of 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol (CID 135541558) is 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol.
What is the SMILES notation for 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol?
The canonical SMILES for 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C(N=C54)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)CC3(C)C)cc1.
What is the InChIKey of 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol?
The InChIKey is SZZDXYCYCGDYIX-YOGYRXPISA-N. The full InChI is InChI=1S/C40H36N4O/c1-21-7-9-25(10-8-21)37-29-12-11-26(41-29)17-35-40(5,6)20-33(43-35)27-19-34(45)28-18-32(44-39(27)28)38(31-14-13-30(37)42-31)36-23(3)15-22(2)16-24(36)4/h7-18,43,45H,19-20H2,1-6H3/b33-27-,35-17-,37-29-,38-31+.
What are the key properties of 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol?
21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol has a molecular weight of 588.76 g/mol, XLogP of 8.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol is sourced from PubChem (CID 135541558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).