CID 102194903

C72H92B4O20 — CID 102194903

IUPAC—
SMILESCC1(C)C2CC3C4OB5OC4C(C)(C)C3CC2C2OB(OC21)c1ccc2c(c1)OCCOCCOc1cc(ccc1OCCOCCO2)B1OC2C3CC4C(CC3C(C)(C)C2O1)C1OB(OC1C4(C)C)c1ccc2c(c1)OCCOCCOc1cc5ccc1OCCOCCO2
InChIInChI=1S/C72H92B4O20/c1-69(2)49-37-46-50-38-45(49)61-65(69)93-73(89-61)41-9-13-53-57(33-41)85-29-21-79-22-31-87-59-35-43(11-15-55(59)83-27-18-77-17-25-81-53)75-91-63-47-39-52-48(40-51(47)71(5,6)67(63)95-75)64-68(72(52,7)8)96-76(92-64)44-12-16-56-60(36-44)88-32-24-80-23-30-86-58-34-42(74-90-62(46)66(94-74)70(50,3)4)10-14-54(58)82-26-19-78-20-28-84-56/h9-16,33-36,45-52,61-68H,17-32,37-40H2,1-8H3
InChIKeyGTBUAJDIEKYDJL-UHFFFAOYSA-N
MW1320.76 g/mol
LogP6.52
Rot. Bonds

About CID 102194903

CID 102194903 (PubChem CID 102194903) has the molecular formula C72H92B4O20 and a molecular weight of 1320.76 g/mol.

Molecular Properties

Compound NameCID 102194903
PubChem CID102194903
Molecular FormulaC72H92B4O20
Molecular Weight1320.76 g/mol
Exact Mass1320.66
IUPAC Name—
SMILESCC1(C)C2CC3C4OB5OC4C(C)(C)C3CC2C2OB(OC21)c1ccc2c(c1)OCCOCCOc1cc(ccc1OCCOCCO2)B1OC2C3CC4C(CC3C(C)(C)C2O1)C1OB(OC1C4(C)C)c1ccc2c(c1)OCCOCCOc1cc5ccc1OCCOCCO2
InChIInChI=1S/C72H92B4O20/c1-69(2)49-37-46-50-38-45(49)61-65(69)93-73(89-61)41-9-13-53-57(33-41)85-29-21-79-22-31-87-59-35-43(11-15-55(59)83-27-18-77-17-25-81-53)75-91-63-47-39-52-48(40-51(47)71(5,6)67(63)95-75)64-68(72(52,7)8)96-76(92-64)44-12-16-56-60(36-44)88-32-24-80-23-30-86-58-34-42(74-90-62(46)66(94-74)70(50,3)4)10-14-54(58)82-26-19-78-20-28-84-56/h9-16,33-36,45-52,61-68H,17-32,37-40H2,1-8H3
InChIKeyGTBUAJDIEKYDJL-UHFFFAOYSA-N
XLogP6.52
TPSA184.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.76
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102194903?
The IUPAC name of CID 102194903 (CID 102194903) is not available.
What is the SMILES notation for CID 102194903?
The canonical SMILES for CID 102194903 is CC1(C)C2CC3C4OB5OC4C(C)(C)C3CC2C2OB(OC21)c1ccc2c(c1)OCCOCCOc1cc(ccc1OCCOCCO2)B1OC2C3CC4C(CC3C(C)(C)C2O1)C1OB(OC1C4(C)C)c1ccc2c(c1)OCCOCCOc1cc5ccc1OCCOCCO2.
What is the InChIKey of CID 102194903?
The InChIKey is GTBUAJDIEKYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92B4O20/c1-69(2)49-37-46-50-38-45(49)61-65(69)93-73(89-61)41-9-13-53-57(33-41)85-29-21-79-22-31-87-59-35-43(11-15-55(59)83-27-18-77-17-25-81-53)75-91-63-47-39-52-48(40-51(47)71(5,6)67(63)95-75)64-68(72(52,7)8)96-76(92-64)44-12-16-56-60(36-44)88-32-24-80-23-30-86-58-34-42(74-90-62(46)66(94-74)70(50,3)4)10-14-54(58)82-26-19-78-20-28-84-56/h9-16,33-36,45-52,61-68H,17-32,37-40H2,1-8H3.
What are the key properties of CID 102194903?
CID 102194903 has a molecular weight of 1320.76 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102194903 is sourced from PubChem (CID 102194903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).