CID 101232196

C84H64N8O14 — CID 101232196

IUPAC—
SMILESO=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1cccc(O)c1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1c(O)cccc1OCCO5)C=C3)-c1c(O)cccc1OCCO4)-c1c(O)cccc1OCCO8)C=C2
InChIInChI=1S/C84H64N8O14/c93-61-15-7-19-65-77(61)73-53-23-24-54(85-53)74-58-28-30-60(88-58)76-56-26-25-55(86-56)75(59-29-27-57(73)87-59)79-63(95)17-9-21-67(79)101-33-37-105-71-42-50-46-92-82(98)90-44-48-40-70(104-36-32-100-66-20-8-16-62(94)78(66)74)69(103-35-31-99-65)39-47(48)43-89-81(97)91(45-49(50)41-72(71)106-38-34-102-68-22-10-18-64(96)80(68)76)84(92,52-13-5-2-6-14-52)83(89,90)51-11-3-1-4-12-51/h1-30,39-42,87-88,93-96H,31-38,43-46H2/b73-53-,73-57+,74-54+,74-58+,75-55+,75-59+,76-56+,76-60-
InChIKeyIOOBKGVXJLAJCE-KBBGOUQHSA-N
MW1409.48 g/mol
LogP14.83
Rot. Bonds2

About CID 101232196

CID 101232196 (PubChem CID 101232196) has the molecular formula C84H64N8O14 and a molecular weight of 1409.48 g/mol.

Molecular Properties

Compound NameCID 101232196
PubChem CID101232196
Molecular FormulaC84H64N8O14
Molecular Weight1409.48 g/mol
Exact Mass1408.45
IUPAC Name—
SMILESO=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1cccc(O)c1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1c(O)cccc1OCCO5)C=C3)-c1c(O)cccc1OCCO4)-c1c(O)cccc1OCCO8)C=C2
InChIInChI=1S/C84H64N8O14/c93-61-15-7-19-65-77(61)73-53-23-24-54(85-53)74-58-28-30-60(88-58)76-56-26-25-55(86-56)75(59-29-27-57(73)87-59)79-63(95)17-9-21-67(79)101-33-37-105-71-42-50-46-92-82(98)90-44-48-40-70(104-36-32-100-66-20-8-16-62(94)78(66)74)69(103-35-31-99-65)39-47(48)43-89-81(97)91(45-49(50)41-72(71)106-38-34-102-68-22-10-18-64(96)80(68)76)84(92,52-13-5-2-6-14-52)83(89,90)51-11-3-1-4-12-51/h1-30,39-42,87-88,93-96H,31-38,43-46H2/b73-53-,73-57+,74-54+,74-58+,75-55+,75-59+,76-56+,76-60-
InChIKeyIOOBKGVXJLAJCE-KBBGOUQHSA-N
XLogP14.83
TPSA259.22 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.48
LogP ≤ 514.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 101232196?
The IUPAC name of CID 101232196 (CID 101232196) is not available.
What is the SMILES notation for CID 101232196?
The canonical SMILES for CID 101232196 is O=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1cccc(O)c1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1c(O)cccc1OCCO5)C=C3)-c1c(O)cccc1OCCO4)-c1c(O)cccc1OCCO8)C=C2.
What is the InChIKey of CID 101232196?
The InChIKey is IOOBKGVXJLAJCE-KBBGOUQHSA-N. The full InChI is InChI=1S/C84H64N8O14/c93-61-15-7-19-65-77(61)73-53-23-24-54(85-53)74-58-28-30-60(88-58)76-56-26-25-55(86-56)75(59-29-27-57(73)87-59)79-63(95)17-9-21-67(79)101-33-37-105-71-42-50-46-92-82(98)90-44-48-40-70(104-36-32-100-66-20-8-16-62(94)78(66)74)69(103-35-31-99-65)39-47(48)43-89-81(97)91(45-49(50)41-72(71)106-38-34-102-68-22-10-18-64(96)80(68)76)84(92,52-13-5-2-6-14-52)83(89,90)51-11-3-1-4-12-51/h1-30,39-42,87-88,93-96H,31-38,43-46H2/b73-53-,73-57+,74-54+,74-58+,75-55+,75-59+,76-56+,76-60-.
What are the key properties of CID 101232196?
CID 101232196 has a molecular weight of 1409.48 g/mol, XLogP of 14.83, 2 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101232196 is sourced from PubChem (CID 101232196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).