7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

C50H36O — CID 171714752

IUPAC7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4cc2-3)cc1
InChIInChI=1S/C50H36O/c1-50(2)46-28-36(33-20-23-39(51-3)24-21-33)22-25-40(46)43-29-44-45(30-47(43)50)49(38-19-17-32-11-5-7-13-35(32)27-38)42-15-9-8-14-41(42)48(44)37-18-16-31-10-4-6-12-34(31)26-37/h4-30H,1-3H3
InChIKeyGGWFOOJGFCGCMK-UHFFFAOYSA-N
MW652.84 g/mol
LogP13.62
Rot. Bonds4

About 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (PubChem CID 171714752) has the molecular formula C50H36O and a molecular weight of 652.84 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
PubChem CID171714752
Molecular FormulaC50H36O
Molecular Weight652.84 g/mol
Exact Mass652.28
IUPAC Name7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4cc2-3)cc1
InChIInChI=1S/C50H36O/c1-50(2)46-28-36(33-20-23-39(51-3)24-21-33)22-25-40(46)43-29-44-45(30-47(43)50)49(38-19-17-32-11-5-7-13-35(32)27-38)42-15-9-8-14-41(42)48(44)37-18-16-31-10-4-6-12-34(31)26-37/h4-30H,1-3H3
InChIKeyGGWFOOJGFCGCMK-UHFFFAOYSA-N
XLogP13.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The IUPAC name of 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (CID 171714752) is 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The canonical SMILES for 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4cc2-3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The InChIKey is GGWFOOJGFCGCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36O/c1-50(2)46-28-36(33-20-23-39(51-3)24-21-33)22-25-40(46)43-29-44-45(30-47(43)50)49(38-19-17-32-11-5-7-13-35(32)27-38)42-15-9-8-14-41(42)48(44)37-18-16-31-10-4-6-12-34(31)26-37/h4-30H,1-3H3.
What are the key properties of 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene has a molecular weight of 652.84 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 171714752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).