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

C43H31BrO2 — CID 58175336

IUPAC17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1cc(Br)ccc1C3(O)c1ccc2ccccc2c1
InChIInChI=1S/C43H31BrO2/c1-41(2)35-14-8-7-13-33(35)34-24-39-40(25-37(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)38-23-32(44)19-20-36(38)42(39,45)30-17-15-26-9-3-5-11-28(26)21-30/h3-25,45-46H,1-2H3
InChIKeyYYHPOERFCSTBKD-UHFFFAOYSA-N
MW659.62 g/mol
LogP9.94
Rot. Bonds2

About 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175336) has the molecular formula C43H31BrO2 and a molecular weight of 659.62 g/mol. Its IUPAC name is 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 CID58175336
Molecular FormulaC43H31BrO2
Molecular Weight659.62 g/mol
Exact Mass658.15
IUPAC Name17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1cc(Br)ccc1C3(O)c1ccc2ccccc2c1
InChIInChI=1S/C43H31BrO2/c1-41(2)35-14-8-7-13-33(35)34-24-39-40(25-37(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)38-23-32(44)19-20-36(38)42(39,45)30-17-15-26-9-3-5-11-28(26)21-30/h3-25,45-46H,1-2H3
InChIKeyYYHPOERFCSTBKD-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 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175336) is 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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)(c1ccc2ccccc2c1)c1cc(Br)ccc1C3(O)c1ccc2ccccc2c1.
What is the InChIKey of 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 YYHPOERFCSTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BrO2/c1-41(2)35-14-8-7-13-33(35)34-24-39-40(25-37(34)41)43(46,31-18-16-27-10-4-6-12-29(27)22-31)38-23-32(44)19-20-36(38)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 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 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 17-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[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 58175336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).