11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene

C45H27N3O+2 — CID 161061642

About 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene

11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene (PubChem CID 161061642) has the molecular formula C45H27N3O+2 and a molecular weight of 625.73 g/mol. Its IUPAC name is 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene
• PubChem CID: 161061642
• Molecular Formula: C45H27N3O+2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.21
• IUPAC Name: 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene
• SMILES: c1ccc(-c2c(-c3ccccc3)c3c4ccc[n+]5c4c4c6c(ccc4n3c2-c2ccccc2)Oc2cccc3c2C65[n+]2ccccc2-3)cc1
• InChI: InChI=1S/C45H27N3O/c1-4-14-28(15-5-1)37-38(29-16-6-2-7-17-29)44-32-21-13-27-47-43(32)39-34(48(44)42(37)30-18-8-3-9-19-30)24-25-36-41(39)45(47)40-31(20-12-23-35(40)49-36)33-22-10-11-26-46(33)45/h1-27H/q+2
• InChIKey: XDJXTNJDHNAMJF-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 21.40 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	9.52
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'}

Frequently Asked Questions

What is the IUPAC name of 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene?

The IUPAC name of 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene (CID 161061642) is 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene.

What is the SMILES notation for 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene?

The canonical SMILES for 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene is c1ccc(-c2c(-c3ccccc3)c3c4ccc[n+]5c4c4c6c(ccc4n3c2-c2ccccc2)Oc2cccc3c2C65[n+]2ccccc2-3)cc1.

What is the InChIKey of 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene?

The InChIKey is XDJXTNJDHNAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-4-14-28(15-5-1)37-38(29-16-6-2-7-17-29)44-32-21-13-27-47-43(32)39-34(48(44)42(37)30-18-8-3-9-19-30)24-25-36-41(39)45(47)40-31(20-12-23-35(40)49-36)33-22-10-11-26-46(33)45/h1-27H/q+2.

What are the key properties of 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene?

11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 625.73 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 161061642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).