CID 158554685

C140H87BN17P — CID 158554685

About CID 158554685

CID 158554685 (PubChem CID 158554685) has the molecular formula C140H87BN17P and a molecular weight of 2049.14 g/mol.

Molecular Properties

• Compound Name: CID 158554685
• PubChem CID: 158554685
• Molecular Formula: C140H87BN17P
• Molecular Weight: 2049.14 g/mol
• Exact Mass: 2047.72
• IUPAC Name: —
• SMILES: [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[B].c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)ccc2c1
• InChI: InChI=1S/C44H32N2.C40H29N.C38H25N.C18N12.BHNP/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;1-3-9-30(10-4-1)33-17-23-38(24-18-33)41(39-25-19-34(20-26-39)31-11-5-2-6-12-31)40-27-21-35(22-28-40)37-16-15-32-13-7-8-14-36(32)29-37;1-3-9-30-23-32(18-17-26(30)7-1)28-13-15-29(16-14-28)33-20-22-38-36(25-33)35-11-5-6-12-37(35)39(38)34-21-19-27-8-2-4-10-31(27)24-34;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-3/h1-32H;1-29H;1-25H;;3H
• InChIKey: AIAYMCZFCFLVRC-UHFFFAOYSA-N
• XLogP: 37.51
• TPSA: 188.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.14
LogP ≤ 5	37.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 158554685?

The IUPAC name of CID 158554685 (CID 158554685) is not available.

What is the SMILES notation for CID 158554685?

The canonical SMILES for CID 158554685 is [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[B].c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)ccc2c1.

What is the InChIKey of CID 158554685?

The InChIKey is AIAYMCZFCFLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C40H29N.C38H25N.C18N12.BHNP/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;1-3-9-30(10-4-1)33-17-23-38(24-18-33)41(39-25-19-34(20-26-39)31-11-5-2-6-12-31)40-27-21-35(22-28-40)37-16-15-32-13-7-8-14-36(32)29-37;1-3-9-30-23-32(18-17-26(30)7-1)28-13-15-29(16-14-28)33-20-22-38-36(25-33)35-11-5-6-12-37(35)39(38)34-21-19-27-8-2-4-10-31(27)24-34;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-3/h1-32H;1-29H;1-25H;;3H.

What are the key properties of CID 158554685?

CID 158554685 has a molecular weight of 2049.14 g/mol, XLogP of 37.51, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158554685 is sourced from PubChem (CID 158554685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).