CID 161406446

C179H126BBiFN7PS — CID 161406446

About CID 161406446

CID 161406446 (PubChem CID 161406446) has the molecular formula C179H126BBiFN7PS and a molecular weight of 2676.86 g/mol.

Molecular Properties

• Compound Name: CID 161406446
• PubChem CID: 161406446
• Molecular Formula: C179H126BBiFN7PS
• Molecular Weight: 2676.86 g/mol
• Exact Mass: 2674.94
• IUPAC Name: —
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.[B]PCF.[BiH2].c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C51H38N2.C44H28N2.C43H31N.C40H24N2S.CH3BFP.Bi.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;2-4-1-3;;;/h3-34H,1-2H3;1-28H;1-31H;1-24H;4H,1H2
• InChIKey: YMYOIQJPTQCCOY-UHFFFAOYSA-N
• XLogP: 47.90
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2676.86
LogP ≤ 5	47.90
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161406446?

The IUPAC name of CID 161406446 (CID 161406446) is not available.

What is the SMILES notation for CID 161406446?

The canonical SMILES for CID 161406446 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.[B]PCF.[BiH2].c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.

What is the InChIKey of CID 161406446?

The InChIKey is YMYOIQJPTQCCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2.C44H28N2.C43H31N.C40H24N2S.CH3BFP.Bi.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;2-4-1-3;;;/h3-34H,1-2H3;1-28H;1-31H;1-24H;4H,1H2;;;.

What are the key properties of CID 161406446?

CID 161406446 has a molecular weight of 2676.86 g/mol, XLogP of 47.90, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161406446 is sourced from PubChem (CID 161406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).