3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]

C43H26 — CID 123456115

About 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]

3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] (PubChem CID 123456115) has the molecular formula C43H26 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene].

Molecular Properties

• Compound Name: 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
• PubChem CID: 123456115
• Molecular Formula: C43H26
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
• SMILES: c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C32c3cccc4c5ccccc5c5cccc2c5c34)cc1
• InChI: InChI=1S/C43H26/c1-3-11-27(12-4-1)29-21-23-37-35(25-29)36-26-30(28-13-5-2-6-14-28)22-24-38(36)43(37)39-19-9-17-33-31-15-7-8-16-32(31)34-18-10-20-40(43)42(34)41(33)39/h1-26H
• InChIKey: XWHLFZPCYNHRFN-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	11.16
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 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?

The IUPAC name of 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] (CID 123456115) is 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene].

What is the SMILES notation for 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?

The canonical SMILES for 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] is c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C32c3cccc4c5ccccc5c5cccc2c5c34)cc1.

What is the InChIKey of 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?

The InChIKey is XWHLFZPCYNHRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26/c1-3-11-27(12-4-1)29-21-23-37-35(25-29)36-26-30(28-13-5-2-6-14-28)22-24-38(36)43(37)39-19-9-17-33-31-15-7-8-16-32(31)34-18-10-20-40(43)42(34)41(33)39/h1-26H.

What are the key properties of 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?

3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] has a molecular weight of 542.68 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] is sourced from PubChem (CID 123456115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).