CID 161021628

C145H104BN8P3S2 — CID 161021628

About CID 161021628

CID 161021628 (PubChem CID 161021628) has the molecular formula C145H104BN8P3S2 and a molecular weight of 2126.35 g/mol.

Molecular Properties

• Compound Name: CID 161021628
• PubChem CID: 161021628
• Molecular Formula: C145H104BN8P3S2
• Molecular Weight: 2126.35 g/mol
• Exact Mass: 2124.71
• IUPAC Name: —
• SMILES: CP(C)P.[B]CP.c1cc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncn2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C40H24N2S2.2C36H24N2.C30H20N2.C2H8P2.CH4BP/c1-3-19-37-31(13-1)33-17-7-15-29(39(33)43-37)25-9-5-11-27(21-25)35-23-36(42-24-41-35)28-12-6-10-26(22-28)30-16-8-18-34-32-14-2-4-20-38(32)44-40(30)34;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-4(2)3;2-1-3/h1-24H;2*1-24H;1-20H;3H2,1-2H3;1,3H2
• InChIKey: QGEDTYLDIKLJJE-UHFFFAOYSA-N
• XLogP: 40.36
• TPSA: 55.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2126.35
LogP ≤ 5	40.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161021628?

The IUPAC name of CID 161021628 (CID 161021628) is not available.

What is the SMILES notation for CID 161021628?

The canonical SMILES for CID 161021628 is CP(C)P.[B]CP.c1cc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncn2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 161021628?

The InChIKey is QGEDTYLDIKLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S2.2C36H24N2.C30H20N2.C2H8P2.CH4BP/c1-3-19-37-31(13-1)33-17-7-15-29(39(33)43-37)25-9-5-11-27(21-25)35-23-36(42-24-41-35)28-12-6-10-26(22-28)30-16-8-18-34-32-14-2-4-20-38(32)44-40(30)34;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-4(2)3;2-1-3/h1-24H;2*1-24H;1-20H;3H2,1-2H3;1,3H2.

What are the key properties of CID 161021628?

CID 161021628 has a molecular weight of 2126.35 g/mol, XLogP of 40.36, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161021628 is sourced from PubChem (CID 161021628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).