CID 159100556

C73H80B2N5O6Si+ — CID 159100556

IUPAC—
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+]6CCC6)C=C5[Si](C)(C)c5cc(N6CCC6)ccc54)c3)cc12
InChIInChI=1S/C73H79B2N5O6Si/c1-49(2)67(81)23-14-15-35-77(45-54-19-8-12-24-68(54)85-74-83)48-66-59-22-11-10-21-58(59)65(47-78(36-16-34-76-73(82)50(3)4)46-55-20-9-13-25-69(55)86-75-84)60-31-28-53(42-64(60)66)52-27-26-51(5)63(41-52)72-61-32-29-56(79-37-17-38-79)43-70(61)87(6,7)71-44-57(30-33-62(71)72)80-39-18-40-80/h8-13,19-22,24-33,41-44,83-84H,1,3,14-18,23,34-40,45-48H2,2,4-7H3/p+1
InChIKeyIGFDDJGTHJAXBA-UHFFFAOYSA-O
MW1173.18 g/mol
LogP12.01
Rot. Bonds26

About CID 159100556

CID 159100556 (PubChem CID 159100556) has the molecular formula C73H80B2N5O6Si+ and a molecular weight of 1173.18 g/mol.

Molecular Properties

Compound NameCID 159100556
PubChem CID159100556
Molecular FormulaC73H80B2N5O6Si+
Molecular Weight1173.18 g/mol
Exact Mass1172.61
IUPAC Name—
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+]6CCC6)C=C5[Si](C)(C)c5cc(N6CCC6)ccc54)c3)cc12
InChIInChI=1S/C73H79B2N5O6Si/c1-49(2)67(81)23-14-15-35-77(45-54-19-8-12-24-68(54)85-74-83)48-66-59-22-11-10-21-58(59)65(47-78(36-16-34-76-73(82)50(3)4)46-55-20-9-13-25-69(55)86-75-84)60-31-28-53(42-64(60)66)52-27-26-51(5)63(41-52)72-61-32-29-56(79-37-17-38-79)43-70(61)87(6,7)71-44-57(30-33-62(71)72)80-39-18-40-80/h8-13,19-22,24-33,41-44,83-84H,1,3,14-18,23,34-40,45-48H2,2,4-7H3/p+1
InChIKeyIGFDDJGTHJAXBA-UHFFFAOYSA-O
XLogP12.01
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.18
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159100556?
The IUPAC name of CID 159100556 (CID 159100556) is not available.
What is the SMILES notation for CID 159100556?
The canonical SMILES for CID 159100556 is C=C(C)C(=O)CCCCN(Cc1ccccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2O[B]O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+]6CCC6)C=C5[Si](C)(C)c5cc(N6CCC6)ccc54)c3)cc12.
What is the InChIKey of CID 159100556?
The InChIKey is IGFDDJGTHJAXBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H79B2N5O6Si/c1-49(2)67(81)23-14-15-35-77(45-54-19-8-12-24-68(54)85-74-83)48-66-59-22-11-10-21-58(59)65(47-78(36-16-34-76-73(82)50(3)4)46-55-20-9-13-25-69(55)86-75-84)60-31-28-53(42-64(60)66)52-27-26-51(5)63(41-52)72-61-32-29-56(79-37-17-38-79)43-70(61)87(6,7)71-44-57(30-33-62(71)72)80-39-18-40-80/h8-13,19-22,24-33,41-44,83-84H,1,3,14-18,23,34-40,45-48H2,2,4-7H3/p+1.
What are the key properties of CID 159100556?
CID 159100556 has a molecular weight of 1173.18 g/mol, XLogP of 12.01, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159100556 is sourced from PubChem (CID 159100556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).