CID 140847921

C40H60BN7O10 — CID 140847921

IUPAC—
SMILES[B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](CCN[C@@H](CC(=O)O)C(=O)O)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C40H60BN7O10/c1-8-31-40(6)35(48(38(55)58-40)17-10-9-16-47-22-30(45-46-47)26-12-11-13-27(42)18-26)28(14-15-43-29(36(52)53)19-32(49)50)44-21-23(2)20-39(5,56-7)34(41)24(3)33(51)25(4)37(54)57-31/h11-13,18,22-25,28-29,31,34-35,43-44H,8-10,14-17,19-21,42H2,1-7H3,(H,49,50)(H,52,53)/t23-,24+,25-,28-,29+,31-,34-,35-,39-,40-/m1/s1
InChIKeyXZDDPIZTDZIGJL-YZSBEYQKSA-N
MW809.77 g/mol
LogP3.32
Rot. Bonds15

About CID 140847921

CID 140847921 (PubChem CID 140847921) has the molecular formula C40H60BN7O10 and a molecular weight of 809.77 g/mol.

Molecular Properties

Compound NameCID 140847921
PubChem CID140847921
Molecular FormulaC40H60BN7O10
Molecular Weight809.77 g/mol
Exact Mass809.45
IUPAC Name—
SMILES[B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](CCN[C@@H](CC(=O)O)C(=O)O)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C40H60BN7O10/c1-8-31-40(6)35(48(38(55)58-40)17-10-9-16-47-22-30(45-46-47)26-12-11-13-27(42)18-26)28(14-15-43-29(36(52)53)19-32(49)50)44-21-23(2)20-39(5,56-7)34(41)24(3)33(51)25(4)37(54)57-31/h11-13,18,22-25,28-29,31,34-35,43-44H,8-10,14-17,19-21,42H2,1-7H3,(H,49,50)(H,52,53)/t23-,24+,25-,28-,29+,31-,34-,35-,39-,40-/m1/s1
InChIKeyXZDDPIZTDZIGJL-YZSBEYQKSA-N
XLogP3.32
TPSA237.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.77
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140847921?
The IUPAC name of CID 140847921 (CID 140847921) is not available.
What is the SMILES notation for CID 140847921?
The canonical SMILES for CID 140847921 is [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](CCN[C@@H](CC(=O)O)C(=O)O)NC[C@H](C)C[C@@]1(C)OC.
What is the InChIKey of CID 140847921?
The InChIKey is XZDDPIZTDZIGJL-YZSBEYQKSA-N. The full InChI is InChI=1S/C40H60BN7O10/c1-8-31-40(6)35(48(38(55)58-40)17-10-9-16-47-22-30(45-46-47)26-12-11-13-27(42)18-26)28(14-15-43-29(36(52)53)19-32(49)50)44-21-23(2)20-39(5,56-7)34(41)24(3)33(51)25(4)37(54)57-31/h11-13,18,22-25,28-29,31,34-35,43-44H,8-10,14-17,19-21,42H2,1-7H3,(H,49,50)(H,52,53)/t23-,24+,25-,28-,29+,31-,34-,35-,39-,40-/m1/s1.
What are the key properties of CID 140847921?
CID 140847921 has a molecular weight of 809.77 g/mol, XLogP of 3.32, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140847921 is sourced from PubChem (CID 140847921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).