CID 123289199

C63H110BN3O15Si2 — CID 123289199

IUPAC—

SMILES[B]C(=O)NCCCCCCNC(=O)OCCC1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(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)/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54?,55+,63+/m0/s1

InChIKeyPBPUVCCIOFKQAL-ASNJEHASSA-N

MW1216.56 g/mol

LogP10.68

Rot. Bonds19

About CID 123289199

CID 123289199 (PubChem CID 123289199) has the molecular formula C63H110BN3O15Si2 and a molecular weight of 1216.56 g/mol.

Molecular Properties

Compound Name	CID 123289199
PubChem CID	123289199
Molecular Formula	C63H110BN3O15Si2
Molecular Weight	1216.56 g/mol
Exact Mass	1215.76
IUPAC Name	—
SMILES	[B]C(=O)NCCCCCCNC(=O)OCCC1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(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)/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54?,55+,63+/m0/s1
InChIKey	PBPUVCCIOFKQAL-ASNJEHASSA-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 123289199?

The IUPAC name of CID 123289199 (CID 123289199) is not available.

What is the SMILES notation for CID 123289199?

The canonical SMILES for CID 123289199 is [B]C(=O)NCCCCCCNC(=O)OCCC1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(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 123289199?

The InChIKey is PBPUVCCIOFKQAL-ASNJEHASSA-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)/t41-,43+,44+,45-,46?,47-,49+,50-,51+,52-,53-,54?,55+,63+/m0/s1.

What are the key properties of CID 123289199?

CID 123289199 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 123289199 is sourced from PubChem (CID 123289199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).