9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]

C53H32 — CID 140962879

IUPAC9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C53H32/c1-4-18-36-33(15-1)29-30-45-51-44-26-10-9-23-41(44)47(32-50(51)53(52(36)45)48-27-13-11-24-42(48)43-25-12-14-28-49(43)53)40-22-8-7-21-39(40)46-31-34-16-2-3-17-35(34)37-19-5-6-20-38(37)46/h1-32H
InChIKeyBRVUHOPMDXISOT-UHFFFAOYSA-N
MW668.84 g/mol
LogP13.98
Rot. Bonds2

About 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]

9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] (PubChem CID 140962879) has the molecular formula C53H32 and a molecular weight of 668.84 g/mol. Its IUPAC name is 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene].

Molecular Properties

Compound Name9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
PubChem CID140962879
Molecular FormulaC53H32
Molecular Weight668.84 g/mol
Exact Mass668.25
IUPAC Name9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C53H32/c1-4-18-36-33(15-1)29-30-45-51-44-26-10-9-23-41(44)47(32-50(51)53(52(36)45)48-27-13-11-24-42(48)43-25-12-14-28-49(43)53)40-22-8-7-21-39(40)46-31-34-16-2-3-17-35(34)37-19-5-6-20-38(37)46/h1-32H
InChIKeyBRVUHOPMDXISOT-UHFFFAOYSA-N
XLogP13.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The IUPAC name of 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] (CID 140962879) is 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene].
What is the SMILES notation for 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The canonical SMILES for 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] is c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C32c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The InChIKey is BRVUHOPMDXISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32/c1-4-18-36-33(15-1)29-30-45-51-44-26-10-9-23-41(44)47(32-50(51)53(52(36)45)48-27-13-11-24-42(48)43-25-12-14-28-49(43)53)40-22-8-7-21-39(40)46-31-34-16-2-3-17-35(34)37-19-5-6-20-38(37)46/h1-32H.
What are the key properties of 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] has a molecular weight of 668.84 g/mol, XLogP of 13.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] is sourced from PubChem (CID 140962879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).