CID 160953072

C148H89BN17OP — CID 160953072

About CID 160953072

CID 160953072 (PubChem CID 160953072) has the molecular formula C148H89BN17OP and a molecular weight of 2163.24 g/mol.

Molecular Properties

• Compound Name: CID 160953072
• PubChem CID: 160953072
• Molecular Formula: C148H89BN17OP
• Molecular Weight: 2163.24 g/mol
• Exact Mass: 2161.73
• 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(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccccc23)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c3oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C46H29N.C44H32N2.C40H27NO.C18N12.BHNP/c1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-26-34(27-23-33)47-41-28-24-30-12-4-6-16-35(30)45(41)46-36-17-7-5-13-31(36)25-29-42(46)47;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;1-3-11-28(12-4-1)30-19-23-33(24-20-30)41(34-25-21-31(22-26-34)29-13-5-2-6-14-29)37-27-32-15-7-8-16-35(32)39-36-17-9-10-18-38(36)42-40(37)39;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/h1-29H;1-32H;1-27H;;3H
• InChIKey: BDSWURYUJIYZMX-UHFFFAOYSA-N
• XLogP: 40.05
• TPSA: 201.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.24
LogP ≤ 5	40.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160953072?

The IUPAC name of CID 160953072 (CID 160953072) is not available.

What is the SMILES notation for CID 160953072?

The canonical SMILES for CID 160953072 is [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccccc23)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c3oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 160953072?

The InChIKey is BDSWURYUJIYZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N.C44H32N2.C40H27NO.C18N12.BHNP/c1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-26-34(27-23-33)47-41-28-24-30-12-4-6-16-35(30)45(41)46-36-17-7-5-13-31(36)25-29-42(46)47;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;1-3-11-28(12-4-1)30-19-23-33(24-20-30)41(34-25-21-31(22-26-34)29-13-5-2-6-14-29)37-27-32-15-7-8-16-35(32)39-36-17-9-10-18-38(36)42-40(37)39;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/h1-29H;1-32H;1-27H;;3H.

What are the key properties of CID 160953072?

CID 160953072 has a molecular weight of 2163.24 g/mol, XLogP of 40.05, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160953072 is sourced from PubChem (CID 160953072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).