23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene

About 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene

23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene (PubChem CID 158282103) has the molecular formula C36H19N5O+2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene.

Molecular Properties

Compound Name	23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene
PubChem CID	158282103
Molecular Formula	C36H19N5O+2
Molecular Weight	537.58 g/mol
Exact Mass	537.16
IUPAC Name	23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene
SMILES	c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3ccccc3c3c5ncccc5c5ccc([n+]1c5n23)O4
InChI	InChI=1S/C36H19N5O/c1-2-10-24-22(9-1)33-31-21(11-7-18-37-31)25-15-17-29-41-35(25)40(33)34(24)36(41)30-27(42-29)16-14-23-20-8-3-4-12-26(20)39(32(23)30)28-13-5-6-19-38(28)36/h1-19H/q+2
InChIKey	DXPUKSWMJVDUMB-UHFFFAOYSA-N
XLogP	6.50
TPSA	39.22 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The IUPAC name of 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene (CID 158282103) is 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene.

What is the SMILES notation for 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The canonical SMILES for 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene is c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3ccccc3c3c5ncccc5c5ccc([n+]1c5n23)O4.

What is the InChIKey of 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

The InChIKey is DXPUKSWMJVDUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5O/c1-2-10-24-22(9-1)33-31-21(11-7-18-37-31)25-15-17-29-41-35(25)40(33)34(24)36(41)30-27(42-29)16-14-23-20-8-3-4-12-26(20)39(32(23)30)28-13-5-6-19-38(28)36/h1-19H/q+2.

What are the key properties of 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene?

23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene has a molecular weight of 537.58 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-oxa-4,14,34-triaza-2,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene is sourced from PubChem (CID 158282103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).