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),9,12,14,16,18,20(23)-decaen-4-ol

C40H38N4O — CID 136651048

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),9,12,14,16,18,20(23)-decaen-4-ol
SMILESCc1ccc(-c2c3[nH]c(c(-c4c(C)cc(C)cc4C)c4nc5c(c6nc(cc7ccc2[nH]7)C(C)(C)C6)CC(O)=C5C=4)CC=3)cc1
InChIInChI=1S/C40H38N4O/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/h7-13,15-18,41-42,45H,14,19-20H2,1-6H3/b26-17-,33-27-,37-29-,38-31+
InChIKeyDXUPGNMZYFDWBG-XRAYTKOYSA-N
MW590.77 g/mol
LogP7.45
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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-4-ol (PubChem CID 136651048) has the molecular formula C40H38N4O and a molecular weight of 590.77 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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-4-ol
PubChem CID136651048
Molecular FormulaC40H38N4O
Molecular Weight590.77 g/mol
Exact Mass590.30
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),9,12,14,16,18,20(23)-decaen-4-ol
SMILESCc1ccc(-c2c3[nH]c(c(-c4c(C)cc(C)cc4C)c4nc5c(c6nc(cc7ccc2[nH]7)C(C)(C)C6)CC(O)=C5C=4)CC=3)cc1
InChIInChI=1S/C40H38N4O/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/h7-13,15-18,41-42,45H,14,19-20H2,1-6H3/b26-17-,33-27-,37-29-,38-31+
InChIKeyDXUPGNMZYFDWBG-XRAYTKOYSA-N
XLogP7.45
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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),9,12,14,16,18,20(23)-decaen-4-ol with MolForge

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Related Compounds

13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 87842183
10-iodo-13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 88120049
13,13-dimethyl-20-(4-methylphenyl)-10-phenyl-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 88120924
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 135403238
10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-21H-porphyrin-2-ol
CID 135403240
20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 135476629
(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
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
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810
3,3,10-trimethyl-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 136001485
20-iodo-3,3,10-trimethyl-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 136001487
13-Acetyl-17,18-dihydro-10-mesityl-18,18-dimethyl-5-p-tolylporphyrin
CID 136356819

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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-4-ol (CID 136651048) 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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-4-ol is Cc1ccc(-c2c3[nH]c(c(-c4c(C)cc(C)cc4C)c4nc5c(c6nc(cc7ccc2[nH]7)C(C)(C)C6)CC(O)=C5C=4)CC=3)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),9,12,14,16,18,20(23)-decaen-4-ol?
The InChIKey is DXUPGNMZYFDWBG-XRAYTKOYSA-N. The full InChI is InChI=1S/C40H38N4O/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/h7-13,15-18,41-42,45H,14,19-20H2,1-6H3/b26-17-,33-27-,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),9,12,14,16,18,20(23)-decaen-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),9,12,14,16,18,20(23)-decaen-4-ol has a molecular weight of 590.77 g/mol, XLogP of 7.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 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),9,12,14,16,18,20(23)-decaen-4-ol is sourced from PubChem (CID 136651048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).