7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C40H22O2 — CID 171575655

IUPAC7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H22O2/c1-2-7-23(8-3-1)26-17-13-24-16-20-29-27(18-14-25-15-19-28(26)36(24)37(25)29)30-10-6-11-32-39-35(42-40(30)32)22-21-34-38(39)31-9-4-5-12-33(31)41-34/h1-22H
InChIKeyZZPHESIXYRRWGF-UHFFFAOYSA-N
MW534.61 g/mol
LogP11.72
Rot. Bonds2

About 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 171575655) has the molecular formula C40H22O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID171575655
Molecular FormulaC40H22O2
Molecular Weight534.61 g/mol
Exact Mass534.16
IUPAC Name7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H22O2/c1-2-7-23(8-3-1)26-17-13-24-16-20-29-27(18-14-25-15-19-28(26)36(24)37(25)29)30-10-6-11-32-39-35(42-40(30)32)22-21-34-38(39)31-9-4-5-12-33(31)41-34/h1-22H
InChIKeyZZPHESIXYRRWGF-UHFFFAOYSA-N
XLogP11.72
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566
7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 130185376
4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939803
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
14,14-dimethyl-7-(6-phenylpyren-1-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170125911
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
4-phenyl-10-pyren-1-yl-7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 170940335

Frequently Asked Questions

What is the IUPAC name of 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 171575655) is 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7oc8ccccc8c7c56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is ZZPHESIXYRRWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2/c1-2-7-23(8-3-1)26-17-13-24-16-20-29-27(18-14-25-15-19-28(26)36(24)37(25)29)30-10-6-11-32-39-35(42-40(30)32)22-21-34-38(39)31-9-4-5-12-33(31)41-34/h1-22H.
What are the key properties of 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 534.61 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 171575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).