7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol

C55H35BrO2 — CID 58175450

IUPAC7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1ccccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C55H35BrO2/c1-53(2)47-27-30(56)21-22-35(47)42-28-49-50(29-48(42)53)55(58,44-26-24-39-34-14-6-4-12-32(34)37-16-10-18-41(44)52(37)39)46-20-8-7-19-45(46)54(49,57)43-25-23-38-33-13-5-3-11-31(33)36-15-9-17-40(43)51(36)38/h3-29,57-58H,1-2H3
InChIKeyAAFYHLQGNRWKBA-UHFFFAOYSA-N
MW807.79 g/mol
LogP13.24
Rot. Bonds2

About 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol

7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol (PubChem CID 58175450) has the molecular formula C55H35BrO2 and a molecular weight of 807.79 g/mol. Its IUPAC name is 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol.

Molecular Properties

Compound Name7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
PubChem CID58175450
Molecular FormulaC55H35BrO2
Molecular Weight807.79 g/mol
Exact Mass806.18
IUPAC Name7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1ccccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C55H35BrO2/c1-53(2)47-27-30(56)21-22-35(47)42-28-49-50(29-48(42)53)55(58,44-26-24-39-34-14-6-4-12-32(34)37-16-10-18-41(44)52(37)39)46-20-8-7-19-45(46)54(49,57)43-25-23-38-33-13-5-3-11-31(33)36-15-9-17-40(43)51(36)38/h3-29,57-58H,1-2H3
InChIKeyAAFYHLQGNRWKBA-UHFFFAOYSA-N
XLogP13.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.79
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The IUPAC name of 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol (CID 58175450) is 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol.
What is the SMILES notation for 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The canonical SMILES for 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol is CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1ccccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The InChIKey is AAFYHLQGNRWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BrO2/c1-53(2)47-27-30(56)21-22-35(47)42-28-49-50(29-48(42)53)55(58,44-26-24-39-34-14-6-4-12-32(34)37-16-10-18-41(44)52(37)39)46-20-8-7-19-45(46)54(49,57)43-25-23-38-33-13-5-3-11-31(33)36-15-9-17-40(43)51(36)38/h3-29,57-58H,1-2H3.
What are the key properties of 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol has a molecular weight of 807.79 g/mol, XLogP of 13.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol is sourced from PubChem (CID 58175450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).