8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene

C38H26N4+2 — CID 153310627

IUPAC8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
SMILESC[n+]1cc2cc3ccc4cc(c[n+](C)c4c31)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc2cc1
InChIInChI=1S/C38H26N4/c1-41-21-31-19-29-13-14-30-20-32(22-42(2)38(30)37(29)41)24-5-9-26(10-6-24)34-18-16-28-12-11-27-15-17-33(39-35(27)36(28)40-34)25-7-3-23(31)4-8-25/h3-22H,1-2H3/q+2/b31-23-,32-24-,33-25+,34-26+
InChIKeyPTOJDRQGUVFVNS-MCVIYHAHSA-N
MW538.65 g/mol
LogP7.91
Rot. Bonds

About 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene

8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene (PubChem CID 153310627) has the molecular formula C38H26N4+2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene.

Molecular Properties

Compound Name8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
PubChem CID153310627
Molecular FormulaC38H26N4+2
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
SMILESC[n+]1cc2cc3ccc4cc(c[n+](C)c4c31)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc2cc1
InChIInChI=1S/C38H26N4/c1-41-21-31-19-29-13-14-30-20-32(22-42(2)38(30)37(29)41)24-5-9-26(10-6-24)34-18-16-28-12-11-27-15-17-33(39-35(27)36(28)40-34)25-7-3-23(31)4-8-25/h3-22H,1-2H3/q+2/b31-23-,32-24-,33-25+,34-26+
InChIKeyPTOJDRQGUVFVNS-MCVIYHAHSA-N
XLogP7.91
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene with MolForge

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Related Compounds

8,15,31,34-Tetrazanonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
CID 153310592
31,34-Diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene
CID 153310594
29,32-Dimethyl-35,38-diaza-29,32-diazonianonacyclo[18.8.4.46,15.22,5.216,19.023,31.026,30.09,37.012,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
CID 153310600
29,32,35,38-Tetrazanonacyclo[18.8.4.46,15.22,5.216,19.023,31.026,30.09,37.012,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
CID 153310605
3,10-Diazadecacyclo[30.2.2.22,5.28,11.212,15.216,19.220,23.224,27.228,31.04,9]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosaene
CID 153310630
20,27,48,55-Tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene
CID 101219725
5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine
CID 101219726

Frequently Asked Questions

What is the IUPAC name of 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The IUPAC name of 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene (CID 153310627) is 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene.
What is the SMILES notation for 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The canonical SMILES for 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene is C[n+]1cc2cc3ccc4cc(c[n+](C)c4c31)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc2cc1.
What is the InChIKey of 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
The InChIKey is PTOJDRQGUVFVNS-MCVIYHAHSA-N. The full InChI is InChI=1S/C38H26N4/c1-41-21-31-19-29-13-14-30-20-32(22-42(2)38(30)37(29)41)24-5-9-26(10-6-24)34-18-16-28-12-11-27-15-17-33(39-35(27)36(28)40-34)25-7-3-23(31)4-8-25/h3-22H,1-2H3/q+2/b31-23-,32-24-,33-25+,34-26+.
What are the key properties of 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene?
8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene has a molecular weight of 538.65 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene is sourced from PubChem (CID 153310627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).