CID 159497108

C175H135B3N10P4 — CID 159497108

About CID 159497108

CID 159497108 (PubChem CID 159497108) has the molecular formula C175H135B3N10P4 and a molecular weight of 2537.42 g/mol.

Molecular Properties

• Compound Name: CID 159497108
• PubChem CID: 159497108
• Molecular Formula: C175H135B3N10P4
• Molecular Weight: 2537.42 g/mol
• Exact Mass: 2536.02
• IUPAC Name: —
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[B]C#N.[B]PP.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C52H36N2.C44H32N2.C40H28N2.C38H32N2.CBN.BHNP.BH3P2.H3P/c1-3-17-41(18-4-1)53(51-35-39-15-7-9-21-45(39)47-23-11-13-25-49(47)51)43-31-27-37(28-32-43)38-29-33-44(34-30-38)54(42-19-5-2-6-20-42)52-36-40-16-8-10-22-46(40)48-24-12-14-26-50(48)52;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-13-32(14-3-1)41(38-20-10-12-31-11-4-5-15-35(31)38)33-25-21-29(22-26-33)30-23-27-34(28-24-30)42-39-18-8-6-16-36(39)37-17-7-9-19-40(37)42;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;2-1-3;1-2-3;1-3-2;/h1-36H;1-32H;1-28H;3-28H,1-2H3;;3H;3H,2H2;1H3/i;;;;;;;1TD
• InChIKey: QFSOKMCIKAOQOS-DXLKATCSSA-N
• XLogP: 50.12
• TPSA: 63.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2537.42
LogP ≤ 5	50.12
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159497108?

The IUPAC name of CID 159497108 (CID 159497108) is not available.

What is the SMILES notation for CID 159497108?

The canonical SMILES for CID 159497108 is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[B]C#N.[B]PP.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 159497108?

The InChIKey is QFSOKMCIKAOQOS-DXLKATCSSA-N. The full InChI is InChI=1S/C52H36N2.C44H32N2.C40H28N2.C38H32N2.CBN.BHNP.BH3P2.H3P/c1-3-17-41(18-4-1)53(51-35-39-15-7-9-21-45(39)47-23-11-13-25-49(47)51)43-31-27-37(28-32-43)38-29-33-44(34-30-38)54(42-19-5-2-6-20-42)52-36-40-16-8-10-22-46(40)48-24-12-14-26-50(48)52;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-13-32(14-3-1)41(38-20-10-12-31-11-4-5-15-35(31)38)33-25-21-29(22-26-33)30-23-27-34(28-24-30)42-39-18-8-6-16-36(39)37-17-7-9-19-40(37)42;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;2-1-3;1-2-3;1-3-2;/h1-36H;1-32H;1-28H;3-28H,1-2H3;;3H;3H,2H2;1H3/i;;;;;;;1TD.

What are the key properties of CID 159497108?

CID 159497108 has a molecular weight of 2537.42 g/mol, XLogP of 50.12, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159497108 is sourced from PubChem (CID 159497108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).