CID 158816110

C59H69BN6 — CID 158816110

IUPAC—
SMILESC.C.C=C1Cc2c(C)cccc2N1.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]cnc12.Cc1cccc2c1CCN2.Cc1cccc2ccccc12.[B]C
InChIInChI=1S/C11H10.C10H11N.C9H11N.2C9H9N.C8H8N2.CH3B.2CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-4-3-5-10-9(7)6-8(2)11-10;3*1-7-3-2-4-9-8(7)5-6-10-9;1-6-3-2-4-7-8(6)10-5-9-7;1-2;;/h2-8H,1H3;3-5,11H,2,6H2,1H3;2-4,10H,5-6H2,1H3;2*2-6,10H,1H3;2-5H,1H3,(H,9,10);1H3;2*1H4
InChIKeyIRYVYHCADJPNLK-UHFFFAOYSA-N
MW873.06 g/mol
LogP15.89
Rot. Bonds

About CID 158816110

CID 158816110 (PubChem CID 158816110) has the molecular formula C59H69BN6 and a molecular weight of 873.06 g/mol.

Molecular Properties

Compound NameCID 158816110
PubChem CID158816110
Molecular FormulaC59H69BN6
Molecular Weight873.06 g/mol
Exact Mass872.57
IUPAC Name—
SMILESC.C.C=C1Cc2c(C)cccc2N1.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]cnc12.Cc1cccc2c1CCN2.Cc1cccc2ccccc12.[B]C
InChIInChI=1S/C11H10.C10H11N.C9H11N.2C9H9N.C8H8N2.CH3B.2CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-4-3-5-10-9(7)6-8(2)11-10;3*1-7-3-2-4-9-8(7)5-6-10-9;1-6-3-2-4-7-8(6)10-5-9-7;1-2;;/h2-8H,1H3;3-5,11H,2,6H2,1H3;2-4,10H,5-6H2,1H3;2*2-6,10H,1H3;2-5H,1H3,(H,9,10);1H3;2*1H4
InChIKeyIRYVYHCADJPNLK-UHFFFAOYSA-N
XLogP15.89
TPSA84.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 515.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 158816110?
The IUPAC name of CID 158816110 (CID 158816110) is not available.
What is the SMILES notation for CID 158816110?
The canonical SMILES for CID 158816110 is C.C.C=C1Cc2c(C)cccc2N1.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]cnc12.Cc1cccc2c1CCN2.Cc1cccc2ccccc12.[B]C.
What is the InChIKey of CID 158816110?
The InChIKey is IRYVYHCADJPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C10H11N.C9H11N.2C9H9N.C8H8N2.CH3B.2CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-4-3-5-10-9(7)6-8(2)11-10;3*1-7-3-2-4-9-8(7)5-6-10-9;1-6-3-2-4-7-8(6)10-5-9-7;1-2;;/h2-8H,1H3;3-5,11H,2,6H2,1H3;2-4,10H,5-6H2,1H3;2*2-6,10H,1H3;2-5H,1H3,(H,9,10);1H3;2*1H4.
What are the key properties of CID 158816110?
CID 158816110 has a molecular weight of 873.06 g/mol, XLogP of 15.89, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158816110 is sourced from PubChem (CID 158816110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).