17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]

C55H32 — CID 140962092

About 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]

17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene] (PubChem CID 140962092) has the molecular formula C55H32 and a molecular weight of 692.86 g/mol. Its IUPAC name is 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene].

Molecular Properties

• Compound Name: 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
• PubChem CID: 140962092
• Molecular Formula: C55H32
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.25
• IUPAC Name: 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
• SMILES: c1cc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
• InChI: InChI=1S/C55H32/c1-2-10-38-32-51-48(31-37(38)9-1)47-28-24-41-30-39(23-26-43(41)54(47)55(51)49-17-5-3-15-44(49)45-16-4-6-18-50(45)55)36-13-8-14-40(29-36)42-25-21-35-20-19-33-11-7-12-34-22-27-46(42)53(35)52(33)34/h1-32H
• InChIKey: JSJFZTTUEBAEDQ-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	14.57
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 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]?

The IUPAC name of 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene] (CID 140962092) is 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene].

What is the SMILES notation for 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]?

The canonical SMILES for 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene] is c1cc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.

What is the InChIKey of 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]?

The InChIKey is JSJFZTTUEBAEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32/c1-2-10-38-32-51-48(31-37(38)9-1)47-28-24-41-30-39(23-26-43(41)54(47)55(51)49-17-5-3-15-44(49)45-16-4-6-18-50(45)55)36-13-8-14-40(29-36)42-25-21-35-20-19-33-11-7-12-34-22-27-46(42)53(35)52(33)34/h1-32H.

What are the key properties of 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]?

17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene] has a molecular weight of 692.86 g/mol, XLogP of 14.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene] is sourced from PubChem (CID 140962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).