13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C36H20 — CID 145350843

IUPAC13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc4c-2c13
InChIInChI=1S/C36H20/c1-2-10-25-24(9-1)26-13-6-14-31-34(27-11-3-4-12-28(27)35(25)36(26)31)30-20-18-23-16-15-21-7-5-8-22-17-19-29(30)33(23)32(21)22/h1-20H
InChIKeyXHQZVOWGOMWUCH-UHFFFAOYSA-N
MW452.56 g/mol
LogP10.20
Rot. Bonds1

About 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 145350843) has the molecular formula C36H20 and a molecular weight of 452.56 g/mol. Its IUPAC name is 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID145350843
Molecular FormulaC36H20
Molecular Weight452.56 g/mol
Exact Mass452.16
IUPAC Name13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc4c-2c13
InChIInChI=1S/C36H20/c1-2-10-25-24(9-1)26-13-6-14-31-34(27-11-3-4-12-28(27)35(25)36(26)31)30-20-18-23-16-15-21-7-5-8-22-17-19-29(30)33(23)32(21)22/h1-20H
InChIKeyXHQZVOWGOMWUCH-UHFFFAOYSA-N
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 59575215

Frequently Asked Questions

What is the IUPAC name of 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 145350843) is 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is c1ccc2c(c1)-c1cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc4c-2c13.
What is the InChIKey of 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is XHQZVOWGOMWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20/c1-2-10-25-24(9-1)26-13-6-14-31-34(27-11-3-4-12-28(27)35(25)36(26)31)30-20-18-23-16-15-21-7-5-8-22-17-19-29(30)33(23)32(21)22/h1-20H.
What are the key properties of 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 452.56 g/mol, XLogP of 10.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 145350843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).