CID 158858838

C92H95B45BrO11 — CID 158858838

IUPAC—
SMILESCC12CC1(C)OB(c1ccccc1OCCCOc1ccccc1B1OC3(C)CC3(C)O1)O2.Cc1ccc(-c2cc(C)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(C)cc(-c4ccc(C)cc4C)c3O)c2O)c(C)c1.Cc1ccc(-c2cc(C)cc(Br)c2OCc2ccccc2)c(C)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C45H44O4.C25H30B2O6.C22H21BrO.B25.B18/c1-28-16-18-34(32(5)22-28)38-24-30(3)26-40(44(38)46)36-12-7-9-14-42(36)48-20-11-21-49-43-15-10-8-13-37(43)41-27-31(4)25-39(45(41)47)35-19-17-29(2)23-33(35)6;1-22-16-23(22,2)31-26(30-22)18-10-5-7-12-20(18)28-14-9-15-29-21-13-8-6-11-19(21)27-32-24(3)17-25(24,4)33-27;1-15-9-10-19(17(3)11-15)20-12-16(2)13-21(23)22(20)24-14-18-7-5-4-6-8-18;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h7-10,12-19,22-27,46-47H,11,20-21H2,1-6H3;5-8,10-13H,9,14-17H2,1-4H3;4-13H,14H2,1-3H3;;
InChIKeyHLIDNTDFPJMFDY-UHFFFAOYSA-N
MW1943.20 g/mol
LogP4.57
Rot. Bonds40

About CID 158858838

CID 158858838 (PubChem CID 158858838) has the molecular formula C92H95B45BrO11 and a molecular weight of 1943.20 g/mol.

Molecular Properties

Compound NameCID 158858838
PubChem CID158858838
Molecular FormulaC92H95B45BrO11
Molecular Weight1943.20 g/mol
Exact Mass1950.02
IUPAC Name—
SMILESCC12CC1(C)OB(c1ccccc1OCCCOc1ccccc1B1OC3(C)CC3(C)O1)O2.Cc1ccc(-c2cc(C)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(C)cc(-c4ccc(C)cc4C)c3O)c2O)c(C)c1.Cc1ccc(-c2cc(C)cc(Br)c2OCc2ccccc2)c(C)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C45H44O4.C25H30B2O6.C22H21BrO.B25.B18/c1-28-16-18-34(32(5)22-28)38-24-30(3)26-40(44(38)46)36-12-7-9-14-42(36)48-20-11-21-49-43-15-10-8-13-37(43)41-27-31(4)25-39(45(41)47)35-19-17-29(2)23-33(35)6;1-22-16-23(22,2)31-26(30-22)18-10-5-7-12-20(18)28-14-9-15-29-21-13-8-6-11-19(21)27-32-24(3)17-25(24,4)33-27;1-15-9-10-19(17(3)11-15)20-12-16(2)13-21(23)22(20)24-14-18-7-5-4-6-8-18;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h7-10,12-19,22-27,46-47H,11,20-21H2,1-6H3;5-8,10-13H,9,14-17H2,1-4H3;4-13H,14H2,1-3H3;;
InChIKeyHLIDNTDFPJMFDY-UHFFFAOYSA-N
XLogP4.57
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001943.20
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158858838?
The IUPAC name of CID 158858838 (CID 158858838) is not available.
What is the SMILES notation for CID 158858838?
The canonical SMILES for CID 158858838 is CC12CC1(C)OB(c1ccccc1OCCCOc1ccccc1B1OC3(C)CC3(C)O1)O2.Cc1ccc(-c2cc(C)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(C)cc(-c4ccc(C)cc4C)c3O)c2O)c(C)c1.Cc1ccc(-c2cc(C)cc(Br)c2OCc2ccccc2)c(C)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158858838?
The InChIKey is HLIDNTDFPJMFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O4.C25H30B2O6.C22H21BrO.B25.B18/c1-28-16-18-34(32(5)22-28)38-24-30(3)26-40(44(38)46)36-12-7-9-14-42(36)48-20-11-21-49-43-15-10-8-13-37(43)41-27-31(4)25-39(45(41)47)35-19-17-29(2)23-33(35)6;1-22-16-23(22,2)31-26(30-22)18-10-5-7-12-20(18)28-14-9-15-29-21-13-8-6-11-19(21)27-32-24(3)17-25(24,4)33-27;1-15-9-10-19(17(3)11-15)20-12-16(2)13-21(23)22(20)24-14-18-7-5-4-6-8-18;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h7-10,12-19,22-27,46-47H,11,20-21H2,1-6H3;5-8,10-13H,9,14-17H2,1-4H3;4-13H,14H2,1-3H3;;.
What are the key properties of CID 158858838?
CID 158858838 has a molecular weight of 1943.20 g/mol, XLogP of 4.57, 40 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158858838 is sourced from PubChem (CID 158858838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).