7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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

C43H31BrO2 — CID 58175487

IUPAC7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1ccccc1C3(O)c1ccc2ccccc2c1
InChIInChI=1S/C43H31BrO2/c1-41(2)37-23-32(44)19-20-33(37)34-24-39-40(25-38(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)36-14-8-7-13-35(36)42(39,45)30-17-15-26-9-3-5-11-28(26)21-30/h3-25,45-46H,1-2H3
InChIKeyAEHHCHOXZFDNNR-UHFFFAOYSA-N
MW659.62 g/mol
LogP9.94
Rot. Bonds2

About 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175487) has the molecular formula C43H31BrO2 and a molecular weight of 659.62 g/mol. Its IUPAC name is 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 CID58175487
Molecular FormulaC43H31BrO2
Molecular Weight659.62 g/mol
Exact Mass658.15
IUPAC Name7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1ccccc1C3(O)c1ccc2ccccc2c1
InChIInChI=1S/C43H31BrO2/c1-41(2)37-23-32(44)19-20-33(37)34-24-39-40(25-38(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)36-14-8-7-13-35(36)42(39,45)30-17-15-26-9-3-5-11-28(26)21-30/h3-25,45-46H,1-2H3
InChIKeyAEHHCHOXZFDNNR-UHFFFAOYSA-N
XLogP9.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175487) is 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1ccccc1C3(O)c1ccc2ccccc2c1.
What is the InChIKey of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 AEHHCHOXZFDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BrO2/c1-41(2)37-23-32(44)19-20-33(37)34-24-39-40(25-38(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)36-14-8-7-13-35(36)42(39,45)30-17-15-26-9-3-5-11-28(26)21-30/h3-25,45-46H,1-2H3.
What are the key properties of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 659.62 g/mol, XLogP of 9.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).