21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C54H32 — CID 140801754

IUPAC21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1cc(-c2ccc3cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)ccc3c2)cc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C54H32/c1-3-17-44-41(14-1)42-15-5-7-20-48(42)54-49-21-8-6-19-46(49)50(32-52(44)54)38-12-9-11-33(29-38)34-23-24-36-28-37(26-25-35(36)27-34)40-30-39-13-10-22-47-43-16-2-4-18-45(43)51(31-40)53(39)47/h1-32H
InChIKeyUZQUINQDBZXBAP-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.25
Rot. Bonds3

About 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 140801754) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID140801754
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1cc(-c2ccc3cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)ccc3c2)cc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C54H32/c1-3-17-44-41(14-1)42-15-5-7-20-48(42)54-49-21-8-6-19-46(49)50(32-52(44)54)38-12-9-11-33(29-38)34-23-24-36-28-37(26-25-35(36)27-34)40-30-39-13-10-22-47-43-16-2-4-18-45(43)51(31-40)53(39)47/h1-32H
InChIKeyUZQUINQDBZXBAP-UHFFFAOYSA-N
XLogP15.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 140801754) is 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2ccc3cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)ccc3c2)cc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1.
What is the InChIKey of 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is UZQUINQDBZXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-3-17-44-41(14-1)42-15-5-7-20-48(42)54-49-21-8-6-19-46(49)50(32-52(44)54)38-12-9-11-33(29-38)34-23-24-36-28-37(26-25-35(36)27-34)40-30-39-13-10-22-47-43-16-2-4-18-45(43)51(31-40)53(39)47/h1-32H.
What are the key properties of 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 680.85 g/mol, XLogP of 15.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 140801754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).