21,21-dimethyl-9,14-bis(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

C42H40N4O — CID 136721272

IUPAC21,21-dimethyl-9,14-bis(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
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C2N=C54)CC3(C)C)c(C)c1
InChIInChI=1S/C42H40N4O/c1-21-13-23(3)37(24(4)14-21)39-30-10-9-27(43-30)17-36-42(7,8)20-34(45-36)28-19-35(47)29-18-33(46-41(28)29)40(32-12-11-31(39)44-32)38-25(5)15-22(2)16-26(38)6/h9-18,45,47H,19-20H2,1-8H3/b34-28-,36-17-,39-30+,40-32+
InChIKeyBPSWZOXCBSSXIT-CTUKRDNESA-N
MW616.81 g/mol
LogP9.41
Rot. Bonds2

About 21,21-dimethyl-9,14-bis(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-9,14-bis(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 136721272) has the molecular formula C42H40N4O and a molecular weight of 616.81 g/mol. Its IUPAC name is 21,21-dimethyl-9,14-bis(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-9,14-bis(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 CID136721272
Molecular FormulaC42H40N4O
Molecular Weight616.81 g/mol
Exact Mass616.32
IUPAC Name21,21-dimethyl-9,14-bis(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
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C2N=C54)CC3(C)C)c(C)c1
InChIInChI=1S/C42H40N4O/c1-21-13-23(3)37(24(4)14-21)39-30-10-9-27(43-30)17-36-42(7,8)20-34(45-36)28-19-35(47)29-18-33(46-41(28)29)40(32-12-11-31(39)44-32)38-25(5)15-22(2)16-26(38)6/h9-18,45,47H,19-20H2,1-8H3/b34-28-,36-17-,39-30+,40-32+
InChIKeyBPSWZOXCBSSXIT-CTUKRDNESA-N
XLogP9.41
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 21,21-dimethyl-9,14-bis(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-9,14-bis(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-9,14-bis(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 136721272) is 21,21-dimethyl-9,14-bis(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-9,14-bis(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-9,14-bis(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 Cc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C=C3\N/C(=C4/CC(O)=C5C=C2N=C54)CC3(C)C)c(C)c1.
What is the InChIKey of 21,21-dimethyl-9,14-bis(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 BPSWZOXCBSSXIT-CTUKRDNESA-N. The full InChI is InChI=1S/C42H40N4O/c1-21-13-23(3)37(24(4)14-21)39-30-10-9-27(43-30)17-36-42(7,8)20-34(45-36)28-19-35(47)29-18-33(46-41(28)29)40(32-12-11-31(39)44-32)38-25(5)15-22(2)16-26(38)6/h9-18,45,47H,19-20H2,1-8H3/b34-28-,36-17-,39-30+,40-32+.
What are the key properties of 21,21-dimethyl-9,14-bis(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-9,14-bis(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 616.81 g/mol, XLogP of 9.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-9,14-bis(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 136721272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).