CID 91072779

C30H39BN2O5Si — CID 91072779

IUPAC—
SMILES[B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H39BN2O5Si/c1-30(2,3)39(4,5)25(24(32-29(31)37)19-22-14-10-7-11-15-22)20-23(18-21-12-8-6-9-13-21)28(36)38-33-26(34)16-17-27(33)35/h6-17,23-25,34-35H,18-20H2,1-5H3,(H,32,37)/t23-,24+,25+/m0/s1
InChIKeyAUFCOOCNXVDTKO-ISJGIBHGSA-N
MW546.55 g/mol
LogP5.47
Rot. Bonds11

About CID 91072779

CID 91072779 (PubChem CID 91072779) has the molecular formula C30H39BN2O5Si and a molecular weight of 546.55 g/mol.

Molecular Properties

Compound NameCID 91072779
PubChem CID91072779
Molecular FormulaC30H39BN2O5Si
Molecular Weight546.55 g/mol
Exact Mass546.27
IUPAC Name—
SMILES[B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H39BN2O5Si/c1-30(2,3)39(4,5)25(24(32-29(31)37)19-22-14-10-7-11-15-22)20-23(18-21-12-8-6-9-13-21)28(36)38-33-26(34)16-17-27(33)35/h6-17,23-25,34-35H,18-20H2,1-5H3,(H,32,37)/t23-,24+,25+/m0/s1
InChIKeyAUFCOOCNXVDTKO-ISJGIBHGSA-N
XLogP5.47
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91072779?
The IUPAC name of CID 91072779 (CID 91072779) is not available.
What is the SMILES notation for CID 91072779?
The canonical SMILES for CID 91072779 is [B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 91072779?
The InChIKey is AUFCOOCNXVDTKO-ISJGIBHGSA-N. The full InChI is InChI=1S/C30H39BN2O5Si/c1-30(2,3)39(4,5)25(24(32-29(31)37)19-22-14-10-7-11-15-22)20-23(18-21-12-8-6-9-13-21)28(36)38-33-26(34)16-17-27(33)35/h6-17,23-25,34-35H,18-20H2,1-5H3,(H,32,37)/t23-,24+,25+/m0/s1.
What are the key properties of CID 91072779?
CID 91072779 has a molecular weight of 546.55 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91072779 is sourced from PubChem (CID 91072779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).