CID 159548845

C145H104B2N12P2 — CID 159548845

About CID 159548845

CID 159548845 (PubChem CID 159548845) has the molecular formula C145H104B2N12P2 and a molecular weight of 2099.09 g/mol.

Molecular Properties

• Compound Name: CID 159548845
• PubChem CID: 159548845
• Molecular Formula: C145H104B2N12P2
• Molecular Weight: 2099.09 g/mol
• Exact Mass: 2097.82
• IUPAC Name: —
• SMILES: Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[B]CP.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)c1ccccc1n2-c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C39H24N6.C38H28N2.C36H24N2.C30H20N2.2CH4BP/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)43(31)37-40-38(44-33-21-9-3-15-27(33)28-16-4-10-22-34(28)44)42-39(41-37)45-35-23-11-5-17-29(35)30-18-6-12-24-36(30)45;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;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;2*2-1-3/h1-24H;3-24H,1-2H3;1-24H;1-20H;2*1,3H2/i;;;;1D
• InChIKey: JHNFGJGUOFJHQG-YGJXFZMTSA-N
• XLogP: 36.73
• TPSA: 83.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.09
LogP ≤ 5	36.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 159548845?

The IUPAC name of CID 159548845 (CID 159548845) is not available.

What is the SMILES notation for CID 159548845?

The canonical SMILES for CID 159548845 is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[B]CP.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)c1ccccc1n2-c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of CID 159548845?

The InChIKey is JHNFGJGUOFJHQG-YGJXFZMTSA-N. The full InChI is InChI=1S/C39H24N6.C38H28N2.C36H24N2.C30H20N2.2CH4BP/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)43(31)37-40-38(44-33-21-9-3-15-27(33)28-16-4-10-22-34(28)44)42-39(41-37)45-35-23-11-5-17-29(35)30-18-6-12-24-36(30)45;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;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;2*2-1-3/h1-24H;3-24H,1-2H3;1-24H;1-20H;2*1,3H2/i;;;;1D;.

What are the key properties of CID 159548845?

CID 159548845 has a molecular weight of 2099.09 g/mol, XLogP of 36.73, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159548845 is sourced from PubChem (CID 159548845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).