CID 91866931

C63H110BN3O15Si2 — CID 91866931

IUPAC—

SMILES[B]C(=O)NCCCCCCNC(=O)OCCC1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC

InChIInChI=1S/C63H110BN3O15Si2/c1-40-33-41(2)35-52(76-13)55-53(77-14)37-43(4)63(74,80-55)56(69)57(70)67-31-24-21-25-47(67)58(71)79-54(42(3)36-45-26-27-49(51(38-45)75-12)81-83(15,16)61(6,7)8)44(5)50(82-84(17,18)62(9,10)11)39-48(68)46(34-40)28-32-78-60(73)66-30-23-20-19-22-29-65-59(64)72/h34,36,41,43-47,49-55,74H,19-33,35,37-39H2,1-18H3,(H,65,72)(H,66,73)/b40-34+,42-36+/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54+,55+,63+/m0/s1

InChIKeyPBPUVCCIOFKQAL-KZJYCRSISA-N

MW1216.56 g/mol

LogP10.68

Rot. Bonds19

About CID 91866931

CID 91866931 (PubChem CID 91866931) has the molecular formula C63H110BN3O15Si2 and a molecular weight of 1216.56 g/mol.

Molecular Properties

Compound Name	CID 91866931
PubChem CID	91866931
Molecular Formula	C63H110BN3O15Si2
Molecular Weight	1216.56 g/mol
Exact Mass	1215.76
IUPAC Name	—
SMILES	[B]C(=O)NCCCCCCNC(=O)OCCC1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC
InChI	InChI=1S/C63H110BN3O15Si2/c1-40-33-41(2)35-52(76-13)55-53(77-14)37-43(4)63(74,80-55)56(69)57(70)67-31-24-21-25-47(67)58(71)79-54(42(3)36-45-26-27-49(51(38-45)75-12)81-83(15,16)61(6,7)8)44(5)50(82-84(17,18)62(9,10)11)39-48(68)46(34-40)28-32-78-60(73)66-30-23-20-19-22-29-65-59(64)72/h34,36,41,43-47,49-55,74H,19-33,35,37-39H2,1-18H3,(H,65,72)(H,66,73)/b40-34+,42-36+/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54+,55+,63+/m0/s1
InChIKey	PBPUVCCIOFKQAL-KZJYCRSISA-N
XLogP	10.68
TPSA	223.79 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.56
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 91866931?

The IUPAC name of CID 91866931 (CID 91866931) is not available.

What is the SMILES notation for CID 91866931?

The canonical SMILES for CID 91866931 is [B]C(=O)NCCCCCCNC(=O)OCCC1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of CID 91866931?

The InChIKey is PBPUVCCIOFKQAL-KZJYCRSISA-N. The full InChI is InChI=1S/C63H110BN3O15Si2/c1-40-33-41(2)35-52(76-13)55-53(77-14)37-43(4)63(74,80-55)56(69)57(70)67-31-24-21-25-47(67)58(71)79-54(42(3)36-45-26-27-49(51(38-45)75-12)81-83(15,16)61(6,7)8)44(5)50(82-84(17,18)62(9,10)11)39-48(68)46(34-40)28-32-78-60(73)66-30-23-20-19-22-29-65-59(64)72/h34,36,41,43-47,49-55,74H,19-33,35,37-39H2,1-18H3,(H,65,72)(H,66,73)/b40-34+,42-36+/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54+,55+,63+/m0/s1.

What are the key properties of CID 91866931?

CID 91866931 has a molecular weight of 1216.56 g/mol, XLogP of 10.68, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 91866931 is sourced from PubChem (CID 91866931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).