31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene

About 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene

31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene (PubChem CID 157414419) has the molecular formula C39H21N3O+2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene.

Molecular Properties

Compound Name	31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene
PubChem CID	157414419
Molecular Formula	C39H21N3O+2
Molecular Weight	547.62 g/mol
Exact Mass	547.17
IUPAC Name	31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene
SMILES	c1cc2c3c(c1)-c1cccc[n+]1C31c3c4ccccc4n4c3c3c(ccc([n+]31)O2)c1c2ccccc2c2ccccc2c14
InChI	InChI=1S/C39H21N3O/c1-3-12-24-22(10-1)23-11-2-4-13-25(23)36-33(24)28-19-20-32-42-37(28)38-35(27-14-5-6-17-30(27)41(36)38)39(42)34-26(15-9-18-31(34)43-32)29-16-7-8-21-40(29)39/h1-21H/q+2
InChIKey	YFRQPEPRMGNALU-UHFFFAOYSA-N
XLogP	7.98
TPSA	21.40 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene?

The IUPAC name of 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene (CID 157414419) is 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene.

What is the SMILES notation for 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene?

The canonical SMILES for 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene is c1cc2c3c(c1)-c1cccc[n+]1C31c3c4ccccc4n4c3c3c(ccc([n+]31)O2)c1c2ccccc2c2ccccc2c14.

What is the InChIKey of 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene?

The InChIKey is YFRQPEPRMGNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3O/c1-3-12-24-22(10-1)23-11-2-4-13-25(23)36-33(24)28-19-20-32-42-37(28)38-35(27-14-5-6-17-30(27)41(36)38)39(42)34-26(15-9-18-31(34)43-32)29-16-7-8-21-40(29)39/h1-21H/q+2.

What are the key properties of 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene?

31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene has a molecular weight of 547.62 g/mol, XLogP of 7.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene is sourced from PubChem (CID 157414419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).