1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C46H38Br2O6 — CID 157457676

IUPAC1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOC(CBr)CBr.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C23H18O3.C20H14O2.C3H6Br2O/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;4-1-3(6)2-5/h1-12,17,24H,13-14H2;1-12,21-22H;3,6H,1-2H2
InChIKeyBTOAHVOZFNASNB-UHFFFAOYSA-N
MW846.61 g/mol
LogP11.00
Rot. Bonds3

About 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 157457676) has the molecular formula C46H38Br2O6 and a molecular weight of 846.61 g/mol. Its IUPAC name is 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID157457676
Molecular FormulaC46H38Br2O6
Molecular Weight846.61 g/mol
Exact Mass844.10
IUPAC Name1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOC(CBr)CBr.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C23H18O3.C20H14O2.C3H6Br2O/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;4-1-3(6)2-5/h1-12,17,24H,13-14H2;1-12,21-22H;3,6H,1-2H2
InChIKeyBTOAHVOZFNASNB-UHFFFAOYSA-N
XLogP11.00
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.61
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 157457676) is 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is OC(CBr)CBr.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.
What is the InChIKey of 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is BTOAHVOZFNASNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3.C20H14O2.C3H6Br2O/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;4-1-3(6)2-5/h1-12,17,24H,13-14H2;1-12,21-22H;3,6H,1-2H2.
What are the key properties of 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 846.61 g/mol, XLogP of 11.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 157457676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).