CID 159882814

C170H150Y6-12 — CID 159882814

About CID 159882814

CID 159882814 (PubChem CID 159882814) has the molecular formula C170H150Y6-12 and a molecular weight of 2726.51 g/mol.

Molecular Properties

• Compound Name: CID 159882814
• PubChem CID: 159882814
• Molecular Formula: C170H150Y6-12
• Molecular Weight: 2726.51 g/mol
• Exact Mass: 2724.62
• IUPAC Name: —
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[c-]1c(-c2[c-]c3ccccc3c3ccccc23)ccc2c1Cc1ccccc1-2.[c-]1c2c(c3ccccc3c1-c1[c-]c3ccccc3cc1)-c1ccccc1C2.[c-]1ccc2c(c1-c1[c-]ccc3ccccc13)Cc1ccccc1-2.[c-]1ccccc1-c1[c-]c2c(cc1)-c1c(c3ccccc3c3ccccc13)C2.[c-]1ccccc1-c1[c-]c2ccccc2c2c1Cc1ccccc1-2.[c-]1ccccc1-c1[c-]ccc2c1Cc1c-2ccc2ccccc12
• InChI: InChI=1S/3C27H16.3C23H14.10C2H6.6Y/c1-3-9-22-18(7-1)15-21-16-20(13-14-24(21)22)27-17-19-8-2-4-10-23(19)25-11-5-6-12-26(25)27;1-2-8-19-15-21(14-13-18(19)7-1)26-17-22-16-20-9-3-4-10-23(20)27(22)25-12-6-5-11-24(25)26;1-2-8-18(9-3-1)19-14-15-21-20(16-19)17-26-24-12-5-4-10-22(24)23-11-6-7-13-25(23)27(21)26;1-3-10-18-16(7-1)9-5-12-20(18)22-14-6-13-21-19-11-4-2-8-17(19)15-23(21)22;1-2-8-16(9-3-1)21-14-17-10-4-6-12-19(17)23-20-13-7-5-11-18(20)15-22(21)23;1-2-7-16(8-3-1)19-11-6-12-20-21-14-13-17-9-4-5-10-18(17)23(21)15-22(19)20;10*1-2;;;;;;/h1-14H,15H2;1-14H,16H2;1-8,10-15H,17H2;1-11,13H,15H2;1-8,10-13H,15H2;1-7,9-10,12-14H,15H2;10*1-2H3;;;;;;/q6*-2
• InChIKey: KZXVIIGCYJTGEH-UHFFFAOYSA-N
• XLogP: 47.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2726.51
LogP ≤ 5	47.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159882814?

The IUPAC name of CID 159882814 (CID 159882814) is not available.

What is the SMILES notation for CID 159882814?

The canonical SMILES for CID 159882814 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Y].[Y].[Y].[Y].[Y].[Y].[c-]1c(-c2[c-]c3ccccc3c3ccccc23)ccc2c1Cc1ccccc1-2.[c-]1c2c(c3ccccc3c1-c1[c-]c3ccccc3cc1)-c1ccccc1C2.[c-]1ccc2c(c1-c1[c-]ccc3ccccc13)Cc1ccccc1-2.[c-]1ccccc1-c1[c-]c2c(cc1)-c1c(c3ccccc3c3ccccc13)C2.[c-]1ccccc1-c1[c-]c2ccccc2c2c1Cc1ccccc1-2.[c-]1ccccc1-c1[c-]ccc2c1Cc1c-2ccc2ccccc12.

What is the InChIKey of CID 159882814?

The InChIKey is KZXVIIGCYJTGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H16.3C23H14.10C2H6.6Y/c1-3-9-22-18(7-1)15-21-16-20(13-14-24(21)22)27-17-19-8-2-4-10-23(19)25-11-5-6-12-26(25)27;1-2-8-19-15-21(14-13-18(19)7-1)26-17-22-16-20-9-3-4-10-23(20)27(22)25-12-6-5-11-24(25)26;1-2-8-18(9-3-1)19-14-15-21-20(16-19)17-26-24-12-5-4-10-22(24)23-11-6-7-13-25(23)27(21)26;1-3-10-18-16(7-1)9-5-12-20(18)22-14-6-13-21-19-11-4-2-8-17(19)15-23(21)22;1-2-8-16(9-3-1)21-14-17-10-4-6-12-19(17)23-20-13-7-5-11-18(20)15-22(21)23;1-2-7-16(8-3-1)19-11-6-12-20-21-14-13-17-9-4-5-10-18(17)23(21)15-22(19)20;10*1-2;;;;;;/h1-14H,15H2;1-14H,16H2;1-8,10-15H,17H2;1-11,13H,15H2;1-8,10-13H,15H2;1-7,9-10,12-14H,15H2;10*1-2H3;;;;;;/q6*-2;;;;;;;;;;;;;;;;.

What are the key properties of CID 159882814?

CID 159882814 has a molecular weight of 2726.51 g/mol, XLogP of 47.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159882814 is sourced from PubChem (CID 159882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).