18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol

C38H28N4O2 — CID 135978063

IUPAC18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol
SMILESCc1cc2cnc3cc4ccccc4cc3ncc3cc(C)cc(cnc4cc5ccccc5cc4ncc(c1)c2O)c3O
InChIInChI=1S/C38H28N4O2/c1-23-11-29-19-39-33-15-25-7-3-5-9-27(25)17-35(33)41-21-31-13-24(2)14-32(38(31)44)22-42-36-18-28-10-6-4-8-26(28)16-34(36)40-20-30(12-23)37(29)43/h3-22,43-44H,1-2H3/b39-19-,40-20+,41-21+,42-22-
InChIKeyJCQLLCKGPIOXPS-LAEQELBTSA-N
MW572.67 g/mol
LogP9.02
Rot. Bonds

About 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol

18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol (PubChem CID 135978063) has the molecular formula C38H28N4O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol.

Molecular Properties

Compound Name18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol
PubChem CID135978063
Molecular FormulaC38H28N4O2
Molecular Weight572.67 g/mol
Exact Mass572.22
IUPAC Name18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol
SMILESCc1cc2cnc3cc4ccccc4cc3ncc3cc(C)cc(cnc4cc5ccccc5cc4ncc(c1)c2O)c3O
InChIInChI=1S/C38H28N4O2/c1-23-11-29-19-39-33-15-25-7-3-5-9-27(25)17-35(33)41-21-31-13-24(2)14-32(38(31)44)22-42-36-18-28-10-6-4-8-26(28)16-34(36)40-20-30(12-23)37(29)43/h3-22,43-44H,1-2H3/b39-19-,40-20+,41-21+,42-22-
InChIKeyJCQLLCKGPIOXPS-LAEQELBTSA-N
XLogP9.02
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol?
The IUPAC name of 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol (CID 135978063) is 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol.
What is the SMILES notation for 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol?
The canonical SMILES for 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol is Cc1cc2cnc3cc4ccccc4cc3ncc3cc(C)cc(cnc4cc5ccccc5cc4ncc(c1)c2O)c3O.
What is the InChIKey of 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol?
The InChIKey is JCQLLCKGPIOXPS-LAEQELBTSA-N. The full InChI is InChI=1S/C38H28N4O2/c1-23-11-29-19-39-33-15-25-7-3-5-9-27(25)17-35(33)41-21-31-13-24(2)14-32(38(31)44)22-42-36-18-28-10-6-4-8-26(28)16-34(36)40-20-30(12-23)37(29)43/h3-22,43-44H,1-2H3/b39-19-,40-20+,41-21+,42-22-.
What are the key properties of 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol?
18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol has a molecular weight of 572.67 g/mol, XLogP of 9.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,37-dimethyl-3,14,22,33-tetrazaheptacyclo[33.3.1.116,20.04,13.06,11.023,32.025,30]tetraconta-1(38),2,4,6,8,10,12,14,16,18,20(40),21,23,25,27,29,31,33,35(39),36-icosaene-39,40-diol is sourced from PubChem (CID 135978063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).