CID 159802949

C152H103BLiN8O3+ — CID 159802949

About CID 159802949

CID 159802949 (PubChem CID 159802949) has the molecular formula C152H103BLiN8O3+ and a molecular weight of 2108.31 g/mol.

Molecular Properties

• Compound Name: CID 159802949
• PubChem CID: 159802949
• Molecular Formula: C152H103BLiN8O3+
• Molecular Weight: 2108.31 g/mol
• Exact Mass: 2106.85
• IUPAC Name: —
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1.[2H][B].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C64H40N2O2.C40H27N3.C39H28N2.C9H7NO.BH.Li/c1-3-17-41(18-4-1)45-21-7-11-27-53(45)65(57-29-15-25-49-47-23-9-13-31-59(47)67-63(49)57)55-39-35-43-34-38-52-56(40-36-44-33-37-51(55)61(43)62(44)52)66(54-28-12-8-22-46(54)42-19-5-2-6-20-42)58-30-16-26-50-48-24-10-14-32-60(48)68-64(50)58;1-3-11-30(12-4-1)36-27-37(42-40(41-36)32-13-5-2-6-14-32)31-21-19-28(20-22-31)29-23-25-33(26-24-29)43-38-17-9-7-15-34(38)35-16-8-10-18-39(35)43;1-2-37-40-35-17-9-10-18-36(35)41(37)30-23-21-27(22-24-30)38-31-13-5-7-15-33(31)39(34-16-8-6-14-32(34)38)29-20-19-26-11-3-4-12-28(26)25-29;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-40H;1-27H;3-25H,2H2,1H3;1-6,11H;1H;/q;;;;;+1/i;;;;1D
• InChIKey: NPXRNEAYVLVWPJ-YGJXFZMTSA-N
• XLogP: 36.36
• TPSA: 118.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2108.31
LogP ≤ 5	36.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 159802949?

The IUPAC name of CID 159802949 (CID 159802949) is not available.

What is the SMILES notation for CID 159802949?

The canonical SMILES for CID 159802949 is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1.[2H][B].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of CID 159802949?

The InChIKey is NPXRNEAYVLVWPJ-YGJXFZMTSA-N. The full InChI is InChI=1S/C64H40N2O2.C40H27N3.C39H28N2.C9H7NO.BH.Li/c1-3-17-41(18-4-1)45-21-7-11-27-53(45)65(57-29-15-25-49-47-23-9-13-31-59(47)67-63(49)57)55-39-35-43-34-38-52-56(40-36-44-33-37-51(55)61(43)62(44)52)66(54-28-12-8-22-46(54)42-19-5-2-6-20-42)58-30-16-26-50-48-24-10-14-32-60(48)68-64(50)58;1-3-11-30(12-4-1)36-27-37(42-40(41-36)32-13-5-2-6-14-32)31-21-19-28(20-22-31)29-23-25-33(26-24-29)43-38-17-9-7-15-34(38)35-16-8-10-18-39(35)43;1-2-37-40-35-17-9-10-18-36(35)41(37)30-23-21-27(22-24-30)38-31-13-5-7-15-33(31)39(34-16-8-6-14-32(34)38)29-20-19-26-11-3-4-12-28(26)25-29;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-40H;1-27H;3-25H,2H2,1H3;1-6,11H;1H;/q;;;;;+1/i;;;;1D;.

What are the key properties of CID 159802949?

CID 159802949 has a molecular weight of 2108.31 g/mol, XLogP of 36.36, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159802949 is sourced from PubChem (CID 159802949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).