CID 161157519

C126H100BN7P2 — CID 161157519

About CID 161157519

CID 161157519 (PubChem CID 161157519) has the molecular formula C126H100BN7P2 and a molecular weight of 1788.01 g/mol.

Molecular Properties

• Compound Name: CID 161157519
• PubChem CID: 161157519
• Molecular Formula: C126H100BN7P2
• Molecular Weight: 1788.01 g/mol
• Exact Mass: 1786.78
• IUPAC Name: —
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/2C44H32N2.C38H32N2.BHNP.H3P/c1-3-17-37(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;1-3-15-39(16-4-1)45(43-29-23-33-11-7-9-13-37(33)31-43)41-25-19-35(20-26-41)36-21-27-42(28-22-36)46(40-17-5-2-6-18-40)44-30-24-34-12-8-10-14-38(34)32-44;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;1-2-3;/h2*1-32H;3-28H,1-2H3;3H;1H3/i;;;;1TD
• InChIKey: ZMBSDWRSGPNNBV-XLTQAHQASA-N
• XLogP: 36.56
• TPSA: 31.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1788.01
LogP ≤ 5	36.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 161157519?

The IUPAC name of CID 161157519 (CID 161157519) is not available.

What is the SMILES notation for CID 161157519?

The canonical SMILES for CID 161157519 is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 161157519?

The InChIKey is ZMBSDWRSGPNNBV-XLTQAHQASA-N. The full InChI is InChI=1S/2C44H32N2.C38H32N2.BHNP.H3P/c1-3-17-37(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;1-3-15-39(16-4-1)45(43-29-23-33-11-7-9-13-37(33)31-43)41-25-19-35(20-26-41)36-21-27-42(28-22-36)46(40-17-5-2-6-18-40)44-30-24-34-12-8-10-14-38(34)32-44;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;1-2-3;/h2*1-32H;3-28H,1-2H3;3H;1H3/i;;;;1TD.

What are the key properties of CID 161157519?

CID 161157519 has a molecular weight of 1788.01 g/mol, XLogP of 36.56, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161157519 is sourced from PubChem (CID 161157519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).