12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene

C38H20N2 — CID 177115297

About 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene

12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene (PubChem CID 177115297) has the molecular formula C38H20N2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
• PubChem CID: 177115297
• Molecular Formula: C38H20N2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2c4ccccc4n4c5cccc6cccc(c65)c(c5c6ccccc6n3c51)c24
• InChI: InChI=1S/C38H20N2/c1-2-10-23-20-31-27(19-22(23)9-1)36-34-24-13-3-5-16-28(24)39-30-18-8-12-21-11-7-15-26(32(21)30)35(37(34)39)33-25-14-4-6-17-29(25)40(31)38(33)36/h1-20H
• InChIKey: KZABBZCVGGPPFQ-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene?

The IUPAC name of 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene (CID 177115297) is 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene.

What is the SMILES notation for 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene?

The canonical SMILES for 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene is c1ccc2cc3c(cc2c1)c1c2c4ccccc4n4c5cccc6cccc(c65)c(c5c6ccccc6n3c51)c24.

What is the InChIKey of 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene?

The InChIKey is KZABBZCVGGPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2/c1-2-10-23-20-31-27(19-22(23)9-1)36-34-24-13-3-5-16-28(24)39-30-18-8-12-21-11-7-15-26(32(21)30)35(37(34)39)33-25-14-4-6-17-29(25)40(31)38(33)36/h1-20H.

What are the key properties of 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene?

12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene has a molecular weight of 504.59 g/mol, XLogP of 10.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene is sourced from PubChem (CID 177115297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).