2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

C50H28O2 — CID 171053050

IUPAC2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESC1=Cc2cc(-c3c4oc5ccccc5c4c(-c4ccc5ccc6cccc7ccc4c5c67)c4oc5ccccc5c34)c3c4c(ccc(c24)C1)C=CC3
InChIInChI=1S/C50H28O2/c1-3-16-39-36(13-1)46-45(35-25-23-31-21-19-27-8-5-9-29-22-24-34(35)44(31)41(27)29)49-47(37-14-2-4-17-40(37)51-49)48(50(46)52-39)38-26-32-12-6-10-28-18-20-30-11-7-15-33(38)43(30)42(28)32/h1-9,11-14,16-26H,10,15H2
InChIKeyVTQZSDVVAJEHEB-UHFFFAOYSA-N
MW660.77 g/mol
LogP14.01
Rot. Bonds2

About 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene

2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (PubChem CID 171053050) has the molecular formula C50H28O2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.

Molecular Properties

Compound Name2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
PubChem CID171053050
Molecular FormulaC50H28O2
Molecular Weight660.77 g/mol
Exact Mass660.21
IUPAC Name2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
SMILESC1=Cc2cc(-c3c4oc5ccccc5c4c(-c4ccc5ccc6cccc7ccc4c5c67)c4oc5ccccc5c34)c3c4c(ccc(c24)C1)C=CC3
InChIInChI=1S/C50H28O2/c1-3-16-39-36(13-1)46-45(35-25-23-31-21-19-27-8-5-9-29-22-24-34(35)44(31)41(27)29)49-47(37-14-2-4-17-40(37)51-49)48(50(46)52-39)38-26-32-12-6-10-28-18-20-30-11-7-15-33(38)43(30)42(28)32/h1-9,11-14,16-26H,10,15H2
InChIKeyVTQZSDVVAJEHEB-UHFFFAOYSA-N
XLogP14.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The IUPAC name of 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene (CID 171053050) is 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene.
What is the SMILES notation for 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The canonical SMILES for 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is C1=Cc2cc(-c3c4oc5ccccc5c4c(-c4ccc5ccc6cccc7ccc4c5c67)c4oc5ccccc5c34)c3c4c(ccc(c24)C1)C=CC3.
What is the InChIKey of 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
The InChIKey is VTQZSDVVAJEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O2/c1-3-16-39-36(13-1)46-45(35-25-23-31-21-19-27-8-5-9-29-22-24-34(35)44(31)41(27)29)49-47(37-14-2-4-17-40(37)51-49)48(50(46)52-39)38-26-32-12-6-10-28-18-20-30-11-7-15-33(38)43(30)42(28)32/h1-9,11-14,16-26H,10,15H2.
What are the key properties of 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene?
2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene has a molecular weight of 660.77 g/mol, XLogP of 14.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dihydropyren-4-yl)-12-pyren-1-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene is sourced from PubChem (CID 171053050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).