CID 139100541

C81H108B3N6 — CID 139100541

IUPAC—
SMILES[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C
InChIInChI=1S/3C27H36BN2/c3*1-19-13-9-11-15-21(19)23(26(3,4)5)29-17-18-30(25(29)28)24(27(6,7)8)22-16-12-10-14-20(22)2/h3*9-18,23-24H,1-8H3/t3*23-,24-/m111/s1
InChIKeyMXNCHGIRRNDYMF-KXWFNGTPSA-N
MW1198.23 g/mol
LogP16.37
Rot. Bonds12

About CID 139100541

CID 139100541 (PubChem CID 139100541) has the molecular formula C81H108B3N6 and a molecular weight of 1198.23 g/mol.

Molecular Properties

Compound NameCID 139100541
PubChem CID139100541
Molecular FormulaC81H108B3N6
Molecular Weight1198.23 g/mol
Exact Mass1197.89
IUPAC Name—
SMILES[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C
InChIInChI=1S/3C27H36BN2/c3*1-19-13-9-11-15-21(19)23(26(3,4)5)29-17-18-30(25(29)28)24(27(6,7)8)22-16-12-10-14-20(22)2/h3*9-18,23-24H,1-8H3/t3*23-,24-/m111/s1
InChIKeyMXNCHGIRRNDYMF-KXWFNGTPSA-N
XLogP16.37
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.23
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139100541?
The IUPAC name of CID 139100541 (CID 139100541) is not available.
What is the SMILES notation for CID 139100541?
The canonical SMILES for CID 139100541 is [B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.[B-]c1n([C@H](c2ccccc2C)C(C)(C)C)cc[n+]1[C@H](c1ccccc1C)C(C)(C)C.
What is the InChIKey of CID 139100541?
The InChIKey is MXNCHGIRRNDYMF-KXWFNGTPSA-N. The full InChI is InChI=1S/3C27H36BN2/c3*1-19-13-9-11-15-21(19)23(26(3,4)5)29-17-18-30(25(29)28)24(27(6,7)8)22-16-12-10-14-20(22)2/h3*9-18,23-24H,1-8H3/t3*23-,24-/m111/s1.
What are the key properties of CID 139100541?
CID 139100541 has a molecular weight of 1198.23 g/mol, XLogP of 16.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139100541 is sourced from PubChem (CID 139100541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).