9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C54H32 — CID 59805302

IUPAC9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C54H32/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49/h1-32H
InChIKeyYXQJKDDTWYLXIJ-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.40
Rot. Bonds2

About 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 59805302) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID59805302
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C54H32/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49/h1-32H
InChIKeyYXQJKDDTWYLXIJ-UHFFFAOYSA-N
XLogP15.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 59805302) is 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is c1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12.
What is the InChIKey of 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is YXQJKDDTWYLXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49/h1-32H.
What are the key properties of 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 680.85 g/mol, XLogP of 15.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 59805302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).