23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene

C43H46N4+2 — CID 10605559

IUPAC23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
InChIInChI=1S/C43H44N4/c1-2-4-6-12-24-45-41-22-26-47(43-16-10-8-14-39(41)43)31-33-18-20-37-35(28-33)29-34-27-32(17-19-36(34)37)30-46-25-21-40(44-23-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-22,25-28H,1-6,11-12,23-24,29-31H2/p+2/b44-40-,45-41+
InChIKeyXTPOJZQDRYWGAK-XUQYBVARSA-P
MW618.87 g/mol
LogP9.19
Rot. Bonds

About 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene

23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene (PubChem CID 10605559) has the molecular formula C43H46N4+2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene.

Molecular Properties

Compound Name23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene
PubChem CID10605559
Molecular FormulaC43H46N4+2
Molecular Weight618.87 g/mol
Exact Mass618.37
IUPAC Name23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
InChIInChI=1S/C43H44N4/c1-2-4-6-12-24-45-41-22-26-47(43-16-10-8-14-39(41)43)31-33-18-20-37-35(28-33)29-34-27-32(17-19-36(34)37)30-46-25-21-40(44-23-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-22,25-28H,1-6,11-12,23-24,29-31H2/p+2/b44-40-,45-41+
InChIKeyXTPOJZQDRYWGAK-XUQYBVARSA-P
XLogP9.19
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene?
The IUPAC name of 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene (CID 10605559) is 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene.
What is the SMILES notation for 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene?
The canonical SMILES for 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene is c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1.
What is the InChIKey of 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene?
The InChIKey is XTPOJZQDRYWGAK-XUQYBVARSA-P. The full InChI is InChI=1S/C43H44N4/c1-2-4-6-12-24-45-41-22-26-47(43-16-10-8-14-39(41)43)31-33-18-20-37-35(28-33)29-34-27-32(17-19-36(34)37)30-46-25-21-40(44-23-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-22,25-28H,1-6,11-12,23-24,29-31H2/p+2/b44-40-,45-41+.
What are the key properties of 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene?
23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene has a molecular weight of 618.87 g/mol, XLogP of 9.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23,34-diaza-1,15-diazoniaoctacyclo[33.6.2.215,22.13,7.19,13.06,10.016,21.036,41]heptatetraconta-1(42),3(47),4,6,9,11,13(46),15(45),16,18,20,22(44),35(43),36,38,40-hexadecaene is sourced from PubChem (CID 10605559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).