5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene

C52H28 — CID 59156188

IUPAC5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5c(c4)-c4cccc6c(-c7ccc8c9c(cccc79)-c7ccccc7-8)c7ccccc7c-5c46)ccc-2c13
InChIInChI=1S/C52H28/c1-3-12-33-31(10-1)36-17-7-16-35-30(24-25-42(33)48(35)36)29-22-23-45-47(28-29)41-20-9-21-46-50(38-14-5-6-15-40(38)51(45)52(41)46)44-27-26-43-34-13-4-2-11-32(34)37-18-8-19-39(44)49(37)43/h1-28H
InChIKeyMDCGSRTZRZJQPF-UHFFFAOYSA-N
MW652.80 g/mol
LogP14.58
Rot. Bonds2

About 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene

5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene (PubChem CID 59156188) has the molecular formula C52H28 and a molecular weight of 652.80 g/mol. Its IUPAC name is 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
PubChem CID59156188
Molecular FormulaC52H28
Molecular Weight652.80 g/mol
Exact Mass652.22
IUPAC Name5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)-c1cccc3c(-c4ccc5c(c4)-c4cccc6c(-c7ccc8c9c(cccc79)-c7ccccc7-8)c7ccccc7c-5c46)ccc-2c13
InChIInChI=1S/C52H28/c1-3-12-33-31(10-1)36-17-7-16-35-30(24-25-42(33)48(35)36)29-22-23-45-47(28-29)41-20-9-21-46-50(38-14-5-6-15-40(38)51(45)52(41)46)44-27-26-43-34-13-4-2-11-32(34)37-18-8-19-39(44)49(37)43/h1-28H
InChIKeyMDCGSRTZRZJQPF-UHFFFAOYSA-N
XLogP14.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene?
The IUPAC name of 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene (CID 59156188) is 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene.
What is the SMILES notation for 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene?
The canonical SMILES for 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene is c1ccc2c(c1)-c1cccc3c(-c4ccc5c(c4)-c4cccc6c(-c7ccc8c9c(cccc79)-c7ccccc7-8)c7ccccc7c-5c46)ccc-2c13.
What is the InChIKey of 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene?
The InChIKey is MDCGSRTZRZJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28/c1-3-12-33-31(10-1)36-17-7-16-35-30(24-25-42(33)48(35)36)29-22-23-45-47(28-29)41-20-9-21-46-50(38-14-5-6-15-40(38)51(45)52(41)46)44-27-26-43-34-13-4-2-11-32(34)37-18-8-19-39(44)49(37)43/h1-28H.
What are the key properties of 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene?
5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene has a molecular weight of 652.80 g/mol, XLogP of 14.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene is sourced from PubChem (CID 59156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).