CID 160876068

C83H123B3Rb3 — CID 160876068

IUPAC—
SMILESCc1[c-]ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.Cc1[c-]ccc(CC2CCC(CC3CCC(CC4CCC(C)CC4)CC3)CC2)c1C.Cc1c(Cc2cc[c-]cc2)ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.[B].[B].[B].[Rb+].[Rb+].[Rb+]
InChIInChI=1S/C30H47.C30H41.C23H35.3B.3Rb/c1-22-7-9-25(10-8-22)19-26-11-13-27(14-12-26)20-28-15-17-29(18-16-28)21-30-6-4-5-23(2)24(30)3;1-22-9-11-26(12-10-22)19-27-13-15-28(16-14-27)21-30-18-17-29(23(2)24(30)3)20-25-7-5-4-6-8-25;1-17-7-9-20(10-8-17)15-21-11-13-22(14-12-21)16-23-6-4-5-18(2)19(23)3;;;;;;/h4,6,22,25-29H,7-21H2,1-3H3;5-8,17-18,22,26-28H,9-16,19-21H2,1-3H3;4,6,17,20-22H,7-16H2,1-3H3;;;;;;/q3*-1;;;;3*+1
InChIKeyVKGFBSZPQZWZIN-UHFFFAOYSA-N
MW1409.74 g/mol
LogP13.66
Rot. Bonds16

About CID 160876068

CID 160876068 (PubChem CID 160876068) has the molecular formula C83H123B3Rb3 and a molecular weight of 1409.74 g/mol.

Molecular Properties

Compound NameCID 160876068
PubChem CID160876068
Molecular FormulaC83H123B3Rb3
Molecular Weight1409.74 g/mol
Exact Mass1407.73
IUPAC Name—
SMILESCc1[c-]ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.Cc1[c-]ccc(CC2CCC(CC3CCC(CC4CCC(C)CC4)CC3)CC2)c1C.Cc1c(Cc2cc[c-]cc2)ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.[B].[B].[B].[Rb+].[Rb+].[Rb+]
InChIInChI=1S/C30H47.C30H41.C23H35.3B.3Rb/c1-22-7-9-25(10-8-22)19-26-11-13-27(14-12-26)20-28-15-17-29(18-16-28)21-30-6-4-5-23(2)24(30)3;1-22-9-11-26(12-10-22)19-27-13-15-28(16-14-27)21-30-18-17-29(23(2)24(30)3)20-25-7-5-4-6-8-25;1-17-7-9-20(10-8-17)15-21-11-13-22(14-12-21)16-23-6-4-5-18(2)19(23)3;;;;;;/h4,6,22,25-29H,7-21H2,1-3H3;5-8,17-18,22,26-28H,9-16,19-21H2,1-3H3;4,6,17,20-22H,7-16H2,1-3H3;;;;;;/q3*-1;;;;3*+1
InChIKeyVKGFBSZPQZWZIN-UHFFFAOYSA-N
XLogP13.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.74
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160876068?
The IUPAC name of CID 160876068 (CID 160876068) is not available.
What is the SMILES notation for CID 160876068?
The canonical SMILES for CID 160876068 is Cc1[c-]ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.Cc1[c-]ccc(CC2CCC(CC3CCC(CC4CCC(C)CC4)CC3)CC2)c1C.Cc1c(Cc2cc[c-]cc2)ccc(CC2CCC(CC3CCC(C)CC3)CC2)c1C.[B].[B].[B].[Rb+].[Rb+].[Rb+].
What is the InChIKey of CID 160876068?
The InChIKey is VKGFBSZPQZWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47.C30H41.C23H35.3B.3Rb/c1-22-7-9-25(10-8-22)19-26-11-13-27(14-12-26)20-28-15-17-29(18-16-28)21-30-6-4-5-23(2)24(30)3;1-22-9-11-26(12-10-22)19-27-13-15-28(16-14-27)21-30-18-17-29(23(2)24(30)3)20-25-7-5-4-6-8-25;1-17-7-9-20(10-8-17)15-21-11-13-22(14-12-21)16-23-6-4-5-18(2)19(23)3;;;;;;/h4,6,22,25-29H,7-21H2,1-3H3;5-8,17-18,22,26-28H,9-16,19-21H2,1-3H3;4,6,17,20-22H,7-16H2,1-3H3;;;;;;/q3*-1;;;;3*+1.
What are the key properties of CID 160876068?
CID 160876068 has a molecular weight of 1409.74 g/mol, XLogP of 13.66, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160876068 is sourced from PubChem (CID 160876068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).