2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline

C40H22N2O — CID 146511117

About 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline

2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline (PubChem CID 146511117) has the molecular formula C40H22N2O and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
• PubChem CID: 146511117
• Molecular Formula: C40H22N2O
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
• SMILES: c1ccc2c(c1)ccc1c3ccccc3c3cc4c(cc3c21)oc1ccc(-c2ccc3ccc5cccnc5c3n2)cc14
• InChI: InChI=1S/C40H22N2O/c1-2-8-27-23(6-1)13-16-30-28-9-3-4-10-29(28)31-21-33-32-20-26(15-18-36(32)43-37(33)22-34(31)38(27)30)35-17-14-25-12-11-24-7-5-19-41-39(24)40(25)42-35/h1-22H
• InChIKey: KPLLAWKMYOJFMV-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline?

The IUPAC name of 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline (CID 146511117) is 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline.

What is the SMILES notation for 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline?

The canonical SMILES for 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline is c1ccc2c(c1)ccc1c3ccccc3c3cc4c(cc3c21)oc1ccc(-c2ccc3ccc5cccnc5c3n2)cc14.

What is the InChIKey of 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline?

The InChIKey is KPLLAWKMYOJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O/c1-2-8-27-23(6-1)13-16-30-28-9-3-4-10-29(28)31-21-33-32-20-26(15-18-36(32)43-37(33)22-34(31)38(27)30)35-17-14-25-12-11-24-7-5-19-41-39(24)40(25)42-35/h1-22H.

What are the key properties of 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline?

2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline has a molecular weight of 546.63 g/mol, XLogP of 10.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline is sourced from PubChem (CID 146511117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).