17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol

C55H35BrO2 — CID 58175439

IUPAC17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1cc(Br)ccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C55H35BrO2/c1-53(2)43-20-8-7-15-35(43)42-28-49-50(29-47(42)53)55(58,45-26-23-39-34-14-6-4-12-32(34)37-17-10-19-41(45)52(37)39)48-27-30(56)21-24-46(48)54(49,57)44-25-22-38-33-13-5-3-11-31(33)36-16-9-18-40(44)51(36)38/h3-29,57-58H,1-2H3
InChIKeyMJVYHDKXWLWNKO-UHFFFAOYSA-N
MW807.79 g/mol
LogP13.24
Rot. Bonds2

About 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol

17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol (PubChem CID 58175439) has the molecular formula C55H35BrO2 and a molecular weight of 807.79 g/mol. Its IUPAC name is 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol.

Molecular Properties

Compound Name17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
PubChem CID58175439
Molecular FormulaC55H35BrO2
Molecular Weight807.79 g/mol
Exact Mass806.18
IUPAC Name17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1cc(Br)ccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C55H35BrO2/c1-53(2)43-20-8-7-15-35(43)42-28-49-50(29-47(42)53)55(58,45-26-23-39-34-14-6-4-12-32(34)37-17-10-19-41(45)52(37)39)48-27-30(56)21-24-46(48)54(49,57)44-25-22-38-33-13-5-3-11-31(33)36-16-9-18-40(44)51(36)38/h3-29,57-58H,1-2H3
InChIKeyMJVYHDKXWLWNKO-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 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol?
The IUPAC name of 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol (CID 58175439) is 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol.
What is the SMILES notation for 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol?
The canonical SMILES for 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol is CC1(C)c2ccccc2-c2cc3c(cc21)C(O)(c1ccc2c4c(cccc14)-c1ccccc1-2)c1cc(Br)ccc1C3(O)c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol?
The InChIKey is MJVYHDKXWLWNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BrO2/c1-53(2)43-20-8-7-15-35(43)42-28-49-50(29-47(42)53)55(58,45-26-23-39-34-14-6-4-12-32(34)37-17-10-19-41(45)52(37)39)48-27-30(56)21-24-46(48)54(49,57)44-25-22-38-33-13-5-3-11-31(33)36-16-9-18-40(44)51(36)38/h3-29,57-58H,1-2H3.
What are the key properties of 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol?
17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-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 17-bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol is sourced from PubChem (CID 58175439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).