CID 102161336

C84H62N4O12 — CID 102161336

IUPAC—
SMILESCC1c2cc3c4c5c2OCOc2c1cc1c6c2COc2ccccc2-c2c7nc(c8c9ccc([nH]9)c(c9nc(c(c%10ccc2[nH]%10)-c2ccccc2OC5)C=C9)-c2ccccc2OCc2c(c(cc5c2OCOc2c(cc(c(c2COc2ccccc2-8)OCO6)C1C)C5C)C3C)OCO4)C=C7
InChIInChI=1S/C84H62N4O12/c1-41-49-29-51-42(2)53-31-55-44(4)56-32-54-43(3)52-30-50(41)78-58-34-90-70-18-10-6-14-46(70)74-62-22-21-61(85-62)73-45-13-5-9-17-69(45)89-33-57(77(49)93-37-94-78)79(51)95-38-97-81(53)59-35-91-71-19-11-7-15-47(71)75(65-25-23-63(73)86-65)67-27-28-68(88-67)76(66-26-24-64(74)87-66)48-16-8-12-20-72(48)92-36-60(82(54)98-39-96-80(52)58)84(56)100-40-99-83(55)59/h5-32,41-44,85,88H,33-40H2,1-4H3/b73-61-,73-63-,74-62+,74-64-,75-65+,75-67-,76-66+,76-68+
InChIKeyGYIHUGOXZPGSNV-WBZHAZEUSA-N
MW1319.44 g/mol
LogP18.42
Rot. Bonds

About CID 102161336

CID 102161336 (PubChem CID 102161336) has the molecular formula C84H62N4O12 and a molecular weight of 1319.44 g/mol.

Molecular Properties

Compound NameCID 102161336
PubChem CID102161336
Molecular FormulaC84H62N4O12
Molecular Weight1319.44 g/mol
Exact Mass1318.44
IUPAC Name—
SMILESCC1c2cc3c4c5c2OCOc2c1cc1c6c2COc2ccccc2-c2c7nc(c8c9ccc([nH]9)c(c9nc(c(c%10ccc2[nH]%10)-c2ccccc2OC5)C=C9)-c2ccccc2OCc2c(c(cc5c2OCOc2c(cc(c(c2COc2ccccc2-8)OCO6)C1C)C5C)C3C)OCO4)C=C7
InChIInChI=1S/C84H62N4O12/c1-41-49-29-51-42(2)53-31-55-44(4)56-32-54-43(3)52-30-50(41)78-58-34-90-70-18-10-6-14-46(70)74-62-22-21-61(85-62)73-45-13-5-9-17-69(45)89-33-57(77(49)93-37-94-78)79(51)95-38-97-81(53)59-35-91-71-19-11-7-15-47(71)75(65-25-23-63(73)86-65)67-27-28-68(88-67)76(66-26-24-64(74)87-66)48-16-8-12-20-72(48)92-36-60(82(54)98-39-96-80(52)58)84(56)100-40-99-83(55)59/h5-32,41-44,85,88H,33-40H2,1-4H3/b73-61-,73-63-,74-62+,74-64-,75-65+,75-67-,76-66+,76-68+
InChIKeyGYIHUGOXZPGSNV-WBZHAZEUSA-N
XLogP18.42
TPSA168.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.44
LogP ≤ 518.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 102161336?
The IUPAC name of CID 102161336 (CID 102161336) is not available.
What is the SMILES notation for CID 102161336?
The canonical SMILES for CID 102161336 is CC1c2cc3c4c5c2OCOc2c1cc1c6c2COc2ccccc2-c2c7nc(c8c9ccc([nH]9)c(c9nc(c(c%10ccc2[nH]%10)-c2ccccc2OC5)C=C9)-c2ccccc2OCc2c(c(cc5c2OCOc2c(cc(c(c2COc2ccccc2-8)OCO6)C1C)C5C)C3C)OCO4)C=C7.
What is the InChIKey of CID 102161336?
The InChIKey is GYIHUGOXZPGSNV-WBZHAZEUSA-N. The full InChI is InChI=1S/C84H62N4O12/c1-41-49-29-51-42(2)53-31-55-44(4)56-32-54-43(3)52-30-50(41)78-58-34-90-70-18-10-6-14-46(70)74-62-22-21-61(85-62)73-45-13-5-9-17-69(45)89-33-57(77(49)93-37-94-78)79(51)95-38-97-81(53)59-35-91-71-19-11-7-15-47(71)75(65-25-23-63(73)86-65)67-27-28-68(88-67)76(66-26-24-64(74)87-66)48-16-8-12-20-72(48)92-36-60(82(54)98-39-96-80(52)58)84(56)100-40-99-83(55)59/h5-32,41-44,85,88H,33-40H2,1-4H3/b73-61-,73-63-,74-62+,74-64-,75-65+,75-67-,76-66+,76-68+.
What are the key properties of CID 102161336?
CID 102161336 has a molecular weight of 1319.44 g/mol, XLogP of 18.42, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102161336 is sourced from PubChem (CID 102161336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).