7-bromo-14,21-bis(9,9-dimethylfluoren-2-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

C53H43BrO2 — CID 58175542

IUPAC7-bromo-14,21-bis(9,9-dimethylfluoren-2-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)c2ccccc2-c2ccc(C3(O)c4ccccc4C(O)(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc43)-c3ccc(Br)cc3C5(C)C)cc21
InChIInChI=1S/C53H43BrO2/c1-49(2)39-15-9-7-13-33(39)35-22-19-30(25-43(35)49)52(55)41-17-11-12-18-42(41)53(56,31-20-23-36-34-14-8-10-16-40(34)50(3,4)44(36)26-31)48-29-46-38(28-47(48)52)37-24-21-32(54)27-45(37)51(46,5)6/h7-29,55-56H,1-6H3
InChIKeySXSKNVHYVGCWHZ-UHFFFAOYSA-N
MW791.83 g/mol
LogP12.25
Rot. Bonds2

About 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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 58175542) has the molecular formula C53H43BrO2 and a molecular weight of 791.83 g/mol. Its IUPAC name is 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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 CID58175542
Molecular FormulaC53H43BrO2
Molecular Weight791.83 g/mol
Exact Mass790.24
IUPAC Name7-bromo-14,21-bis(9,9-dimethylfluoren-2-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)c2ccccc2-c2ccc(C3(O)c4ccccc4C(O)(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc43)-c3ccc(Br)cc3C5(C)C)cc21
InChIInChI=1S/C53H43BrO2/c1-49(2)39-15-9-7-13-33(39)35-22-19-30(25-43(35)49)52(55)41-17-11-12-18-42(41)53(56,31-20-23-36-34-14-8-10-16-40(34)50(3,4)44(36)26-31)48-29-46-38(28-47(48)52)37-24-21-32(54)27-45(37)51(46,5)6/h7-29,55-56H,1-6H3
InChIKeySXSKNVHYVGCWHZ-UHFFFAOYSA-N
XLogP12.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.83
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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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Related Compounds

17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[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 67386572
7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[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 58175381
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
CID 89138178
CID 89138178
2-bromo-9,10-bis(4-methylphenyl)anthracene-9,10-diol
CID 122205730
2-bromo-6,6,12,12-tetramethyl-8-(2-phenylphenyl)indeno[1,2-b]fluorene
CID 86722507
bromomethane;2,7-dibromo-9,9-dimethylfluorene;9,9-dimethylfluorene;9H-fluorene;molecular bromine
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3-bromo-10,10-dimethyl-9-(2-phenylphenyl)anthracen-9-ol
CID 142567776
9,9,18,18,35,35-hexamethyl-24,31-diphenylnonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.023,32.025,30]pentatriaconta-1,3,5,7,10,12,14,16,19,21,23(32),25,27,29,33-pentadecaene-24,31-diol
CID 70820879
3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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 58175542) is 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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)c2ccccc2-c2ccc(C3(O)c4ccccc4C(O)(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc43)-c3ccc(Br)cc3C5(C)C)cc21.
What is the InChIKey of 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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 SXSKNVHYVGCWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43BrO2/c1-49(2)39-15-9-7-13-33(39)35-22-19-30(25-43(35)49)52(55)41-17-11-12-18-42(41)53(56,31-20-23-36-34-14-8-10-16-40(34)50(3,4)44(36)26-31)48-29-46-38(28-47(48)52)37-24-21-32(54)27-45(37)51(46,5)6/h7-29,55-56H,1-6H3.
What are the key properties of 7-bromo-14,21-bis(9,9-dimethylfluoren-2-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-bis(9,9-dimethylfluoren-2-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 791.83 g/mol, XLogP of 12.25, 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-bis(9,9-dimethylfluoren-2-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 58175542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).