16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]

C49H28 — CID 58390390

About 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]

16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene] (PubChem CID 58390390) has the molecular formula C49H28 and a molecular weight of 616.76 g/mol. Its IUPAC name is 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene].

Molecular Properties

• Compound Name: 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]
• PubChem CID: 58390390
• Molecular Formula: C49H28
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.22
• IUPAC Name: 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc1c3c(cccc23)-c2cc(-c3cccc4c3ccc3ccccc34)ccc2-1
• InChI: InChI=1S/C49H28/c1-2-12-31-29(11-1)23-25-34-32(16-9-17-33(31)34)30-24-26-35-41(27-30)38-18-10-19-40-47(38)42(35)28-46-48(40)39-15-5-8-22-45(39)49(46)43-20-6-3-13-36(43)37-14-4-7-21-44(37)49/h1-28H
• InChIKey: CKKPCIGBPXWXEG-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]?

The IUPAC name of 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene] (CID 58390390) is 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene].

What is the SMILES notation for 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]?

The canonical SMILES for 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc1c3c(cccc23)-c2cc(-c3cccc4c3ccc3ccccc34)ccc2-1.

What is the InChIKey of 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]?

The InChIKey is CKKPCIGBPXWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28/c1-2-12-31-29(11-1)23-25-34-32(16-9-17-33(31)34)30-24-26-35-41(27-30)38-18-10-19-40-47(38)42(35)28-46-48(40)39-15-5-8-22-45(39)49(46)43-20-6-3-13-36(43)37-14-4-7-21-44(37)49/h1-28H.

What are the key properties of 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]?

16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene] has a molecular weight of 616.76 g/mol, XLogP of 12.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene] is sourced from PubChem (CID 58390390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).