18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol

C47H35BrO2 — CID 87380804

IUPAC18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol
SMILESCC1(C)C2=CC3=C4C(=CC=CC4(O)c4ccc(-c5ccccc5)cc4)C=C3C(O)(c3ccc(-c4ccccc4)cc3)C2=Cc2ccc(Br)cc21
InChIInChI=1S/C47H35BrO2/c1-45(2)40-28-38(48)24-19-34(40)26-43-42(45)29-39-41(47(43,50)37-22-17-33(18-23-37)31-12-7-4-8-13-31)27-35-14-9-25-46(49,44(35)39)36-20-15-32(16-21-36)30-10-5-3-6-11-30/h3-29,49-50H,1-2H3
InChIKeyJROPBMLWMOCDSO-UHFFFAOYSA-N
MW711.70 g/mol
LogP10.91
Rot. Bonds4

About 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol

18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol (PubChem CID 87380804) has the molecular formula C47H35BrO2 and a molecular weight of 711.70 g/mol. Its IUPAC name is 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol.

Molecular Properties

Compound Name18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol
PubChem CID87380804
Molecular FormulaC47H35BrO2
Molecular Weight711.70 g/mol
Exact Mass710.18
IUPAC Name18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol
SMILESCC1(C)C2=CC3=C4C(=CC=CC4(O)c4ccc(-c5ccccc5)cc4)C=C3C(O)(c3ccc(-c4ccccc4)cc3)C2=Cc2ccc(Br)cc21
InChIInChI=1S/C47H35BrO2/c1-45(2)40-28-38(48)24-19-34(40)26-43-42(45)29-39-41(47(43,50)37-22-17-33(18-23-37)31-12-7-4-8-13-31)27-35-14-9-25-46(49,44(35)39)36-20-15-32(16-21-36)30-10-5-3-6-11-30/h3-29,49-50H,1-2H3
InChIKeyJROPBMLWMOCDSO-UHFFFAOYSA-N
XLogP10.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol with MolForge

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Related Compounds

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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
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18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione
CID 87380736
3-bromo-10,10-dimethyl-9-(2-phenylphenyl)anthracen-9-ol
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Frequently Asked Questions

What is the IUPAC name of 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol?
The IUPAC name of 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol (CID 87380804) is 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol.
What is the SMILES notation for 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol?
The canonical SMILES for 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol is CC1(C)C2=CC3=C4C(=CC=CC4(O)c4ccc(-c5ccccc5)cc4)C=C3C(O)(c3ccc(-c4ccccc4)cc3)C2=Cc2ccc(Br)cc21.
What is the InChIKey of 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol?
The InChIKey is JROPBMLWMOCDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35BrO2/c1-45(2)40-28-38(48)24-19-34(40)26-43-42(45)29-39-41(47(43,50)37-22-17-33(18-23-37)31-12-7-4-8-13-31)27-35-14-9-25-46(49,44(35)39)36-20-15-32(16-21-36)30-10-5-3-6-11-30/h3-29,49-50H,1-2H3.
What are the key properties of 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol?
18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol has a molecular weight of 711.70 g/mol, XLogP of 10.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-21,21-dimethyl-5,12-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-diol is sourced from PubChem (CID 87380804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).