CID 159349094

C140H112BBr2F8N3PS — CID 159349094

About CID 159349094

CID 159349094 (PubChem CID 159349094) has the molecular formula C140H112BBr2F8N3PS and a molecular weight of 2223.11 g/mol.

Molecular Properties

• Compound Name: CID 159349094
• PubChem CID: 159349094
• Molecular Formula: C140H112BBr2F8N3PS
• Molecular Weight: 2223.11 g/mol
• Exact Mass: 2219.67
• IUPAC Name: —
• SMILES: C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(Br)cc32)cc1.C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(Br)cc4)c4ccc(-c5ccccc5)cc4)cc32)cc1.C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc32)cc1.FF.FF.FF.FP.[2H]CF.[B]=NS.c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C46H34BrN.C46H35N.C28H21Br.C19H16.CH3F.BHNS.3F2.FH2P/c1-2-33-17-19-34(20-18-33)32-46(37-13-7-4-8-14-37)44-16-10-9-15-42(44)43-30-29-41(31-45(43)46)48(40-27-23-38(47)24-28-40)39-25-21-36(22-26-39)35-11-5-3-6-12-35;1-2-34-22-24-35(25-23-34)33-46(38-16-8-4-9-17-38)44-21-13-12-20-42(44)43-31-30-41(32-45(43)46)47(39-18-10-5-11-19-39)40-28-26-37(27-29-40)36-14-6-3-7-15-36;1-2-20-12-14-21(15-13-20)19-28(22-8-4-3-5-9-22)26-11-7-6-10-24(26)25-17-16-23(29)18-27(25)28;1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18;1-2;1-2-3;4*1-2/h2-31H,1,32H2;2-32H,1,33H2;2-18H,1,19H2;1-14H,15H2;1H3;3H;;;;2H2/i;;;;1D
• InChIKey: CNJGVKIAYXEKNF-LWLCZWIXSA-N
• XLogP: 41.44
• TPSA: 18.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2223.11
LogP ≤ 5	41.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159349094?

The IUPAC name of CID 159349094 (CID 159349094) is not available.

What is the SMILES notation for CID 159349094?

The canonical SMILES for CID 159349094 is C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(Br)cc32)cc1.C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(Br)cc4)c4ccc(-c5ccccc5)cc4)cc32)cc1.C=Cc1ccc(CC2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc32)cc1.FF.FF.FF.FP.[2H]CF.[B]=NS.c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of CID 159349094?

The InChIKey is CNJGVKIAYXEKNF-LWLCZWIXSA-N. The full InChI is InChI=1S/C46H34BrN.C46H35N.C28H21Br.C19H16.CH3F.BHNS.3F2.FH2P/c1-2-33-17-19-34(20-18-33)32-46(37-13-7-4-8-14-37)44-16-10-9-15-42(44)43-30-29-41(31-45(43)46)48(40-27-23-38(47)24-28-40)39-25-21-36(22-26-39)35-11-5-3-6-12-35;1-2-34-22-24-35(25-23-34)33-46(38-16-8-4-9-17-38)44-21-13-12-20-42(44)43-31-30-41(32-45(43)46)47(39-18-10-5-11-19-39)40-28-26-37(27-29-40)36-14-6-3-7-15-36;1-2-20-12-14-21(15-13-20)19-28(22-8-4-3-5-9-22)26-11-7-6-10-24(26)25-17-16-23(29)18-27(25)28;1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18;1-2;1-2-3;4*1-2/h2-31H,1,32H2;2-32H,1,33H2;2-18H,1,19H2;1-14H,15H2;1H3;3H;;;;2H2/i;;;;1D;;;;;.

What are the key properties of CID 159349094?

CID 159349094 has a molecular weight of 2223.11 g/mol, XLogP of 41.44, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159349094 is sourced from PubChem (CID 159349094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).