17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C43H26O — CID 146578180

About 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 146578180) has the molecular formula C43H26O and a molecular weight of 558.68 g/mol. Its IUPAC name is 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• PubChem CID: 146578180
• Molecular Formula: C43H26O
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.20
• IUPAC Name: 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• SMILES: c1ccc2c(c1)ccc1cc(C3c4c(c5ccccc5c5ccccc45)Oc4c3c3ccccc3c3ccccc43)ccc12
• InChI: InChI=1S/C43H26O/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)39-40-35-17-7-3-13-31(35)33-15-5-9-19-37(33)42(40)44-43-38-20-10-6-16-34(38)32-14-4-8-18-36(32)41(39)43/h1-25,39H
• InChIKey: SVNZJXDYFKQCRT-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The IUPAC name of 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 146578180) is 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

What is the SMILES notation for 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The canonical SMILES for 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc2c(c1)ccc1cc(C3c4c(c5ccccc5c5ccccc45)Oc4c3c3ccccc3c3ccccc43)ccc12.

What is the InChIKey of 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The InChIKey is SVNZJXDYFKQCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26O/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)39-40-35-17-7-3-13-31(35)33-15-5-9-19-37(33)42(40)44-43-38-20-10-6-16-34(38)32-14-4-8-18-36(32)41(39)43/h1-25,39H.

What are the key properties of 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 558.68 g/mol, XLogP of 11.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenanthren-2-yl-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 146578180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).