CID 160733306

C69H89B5- — CID 160733306

IUPAC—
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2-c2ccccc21.[B][BH3-].[B][B]c1ccc2c(c1)-c1cc([B])ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20.C25H14B3.8C2H6.CH4.B2H3/c1-17-11-13-25-21(15-17)22-16-18(2)12-14-26(22)27(25)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;26-15-9-11-23-19(13-15)20-14-16(28-27)10-12-24(20)25(23)21-7-3-1-5-17(21)18-6-2-4-8-22(18)25;8*1-2;;1-2/h3-16H,1-2H3;1-14H;8*1-2H3;1H4;1H3/q;;;;;;;;;;;-1
InChIKeyIPNGFHYSAZPMHU-UHFFFAOYSA-N
MW972.53 g/mol
LogP17.16
Rot. Bonds1

About CID 160733306

CID 160733306 (PubChem CID 160733306) has the molecular formula C69H89B5- and a molecular weight of 972.53 g/mol.

Molecular Properties

Compound NameCID 160733306
PubChem CID160733306
Molecular FormulaC69H89B5-
Molecular Weight972.53 g/mol
Exact Mass972.74
IUPAC Name—
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2-c2ccccc21.[B][BH3-].[B][B]c1ccc2c(c1)-c1cc([B])ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20.C25H14B3.8C2H6.CH4.B2H3/c1-17-11-13-25-21(15-17)22-16-18(2)12-14-26(22)27(25)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;26-15-9-11-23-19(13-15)20-14-16(28-27)10-12-24(20)25(23)21-7-3-1-5-17(21)18-6-2-4-8-22(18)25;8*1-2;;1-2/h3-16H,1-2H3;1-14H;8*1-2H3;1H4;1H3/q;;;;;;;;;;;-1
InChIKeyIPNGFHYSAZPMHU-UHFFFAOYSA-N
XLogP17.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.53
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 160733306?
The IUPAC name of CID 160733306 (CID 160733306) is not available.
What is the SMILES notation for CID 160733306?
The canonical SMILES for CID 160733306 is C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2-c2ccccc21.[B][BH3-].[B][B]c1ccc2c(c1)-c1cc([B])ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 160733306?
The InChIKey is IPNGFHYSAZPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.C25H14B3.8C2H6.CH4.B2H3/c1-17-11-13-25-21(15-17)22-16-18(2)12-14-26(22)27(25)23-9-5-3-7-19(23)20-8-4-6-10-24(20)27;26-15-9-11-23-19(13-15)20-14-16(28-27)10-12-24(20)25(23)21-7-3-1-5-17(21)18-6-2-4-8-22(18)25;8*1-2;;1-2/h3-16H,1-2H3;1-14H;8*1-2H3;1H4;1H3/q;;;;;;;;;;;-1.
What are the key properties of CID 160733306?
CID 160733306 has a molecular weight of 972.53 g/mol, XLogP of 17.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160733306 is sourced from PubChem (CID 160733306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).