CID 159962193

C156H108BN8P — CID 159962193

About CID 159962193

CID 159962193 (PubChem CID 159962193) has the molecular formula C156H108BN8P and a molecular weight of 2136.42 g/mol.

Molecular Properties

• Compound Name: CID 159962193
• PubChem CID: 159962193
• Molecular Formula: C156H108BN8P
• Molecular Weight: 2136.42 g/mol
• Exact Mass: 2134.85
• IUPAC Name: —
• SMILES: [H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C50H34N2.C44H32N2.C38H25N.C24H16N2.BHNP/c1-3-15-35(16-4-1)49-43-21-7-9-23-45(43)50(46-24-10-8-22-44(46)49)36-27-29-38(30-28-36)51(37-17-5-2-6-18-37)39-31-33-40(34-32-39)52-47-25-13-11-19-41(47)42-20-12-14-26-48(42)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;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3/h1-34H;1-32H;1-25H;1-16H;3H
• InChIKey: AQUHXBQGMHTULG-UHFFFAOYSA-N
• XLogP: 43.43
• TPSA: 57.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2136.42
LogP ≤ 5	43.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159962193?

The IUPAC name of CID 159962193 (CID 159962193) is not available.

What is the SMILES notation for CID 159962193?

The canonical SMILES for CID 159962193 is [H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 159962193?

The InChIKey is AQUHXBQGMHTULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2.C44H32N2.C38H25N.C24H16N2.BHNP/c1-3-15-35(16-4-1)49-43-21-7-9-23-45(43)50(46-24-10-8-22-44(46)49)36-27-29-38(30-28-36)51(37-17-5-2-6-18-37)39-31-33-40(34-32-39)52-47-25-13-11-19-41(47)42-20-12-14-26-48(42)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;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3/h1-34H;1-32H;1-25H;1-16H;3H.

What are the key properties of CID 159962193?

CID 159962193 has a molecular weight of 2136.42 g/mol, XLogP of 43.43, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159962193 is sourced from PubChem (CID 159962193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).