CID 157051001

C175H121BBeN11O4PS4Zn+2 — CID 157051001

About CID 157051001

CID 157051001 (PubChem CID 157051001) has the molecular formula C175H121BBeN11O4PS4Zn+2 and a molecular weight of 2686.42 g/mol.

Molecular Properties

• Compound Name: CID 157051001
• PubChem CID: 157051001
• Molecular Formula: C175H121BBeN11O4PS4Zn+2
• Molecular Weight: 2686.42 g/mol
• Exact Mass: 2682.77
• IUPAC Name: —
• SMILES: Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[B]CP.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C40H25N3.C38H28N2.C36H24N2.2C17H11NOS.2C13H9NOS.CH4BP.Be.Zn/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;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;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2-1-3;;/h1-25H;3-24H,1-2H3;1-24H;2*1-10,19H;2*1-8,15H;1,3H2;;/q;;;;;;;;+2
• InChIKey: UWOYSPLDPFROQN-UHFFFAOYSA-N
• XLogP: 43.09
• TPSA: 199.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2686.42
LogP ≤ 5	43.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 157051001?

The IUPAC name of CID 157051001 (CID 157051001) is not available.

What is the SMILES notation for CID 157051001?

The canonical SMILES for CID 157051001 is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[B]CP.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 157051001?

The InChIKey is UWOYSPLDPFROQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C38H28N2.C36H24N2.2C17H11NOS.2C13H9NOS.CH4BP.Be.Zn/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;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;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2-1-3;;/h1-25H;3-24H,1-2H3;1-24H;2*1-10,19H;2*1-8,15H;1,3H2;;/q;;;;;;;;+2;.

What are the key properties of CID 157051001?

CID 157051001 has a molecular weight of 2686.42 g/mol, XLogP of 43.09, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157051001 is sourced from PubChem (CID 157051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).