CID 159606255

C193H143B3IN10P3 — CID 159606255

About CID 159606255

CID 159606255 (PubChem CID 159606255) has the molecular formula C193H143B3IN10P3 and a molecular weight of 2857.61 g/mol.

Molecular Properties

• Compound Name: CID 159606255
• PubChem CID: 159606255
• Molecular Formula: C193H143B3IN10P3
• Molecular Weight: 2857.61 g/mol
• Exact Mass: 2856.02
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[3H]P([B])I.[B]CP.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C45H30N6.C38H28N2.C38H30.C36H24N2.C34H22.2CH4BP.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;2*2-1-3;1-3-2/h1-30H;3-24H,1-2H3;4-24H,1-3H3;1-24H;1-22H;2*1,3H2;3H/i;;;;;1D;;3T
• InChIKey: UBQXWKJYNPMMKK-OTQCZWOGSA-N
• XLogP: 52.05
• TPSA: 73.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2857.61
LogP ≤ 5	52.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159606255?

The IUPAC name of CID 159606255 (CID 159606255) is not available.

What is the SMILES notation for CID 159606255?

The canonical SMILES for CID 159606255 is CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[3H]P([B])I.[B]CP.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1.

What is the InChIKey of CID 159606255?

The InChIKey is UBQXWKJYNPMMKK-OTQCZWOGSA-N. The full InChI is InChI=1S/C45H30N6.C38H28N2.C38H30.C36H24N2.C34H22.2CH4BP.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;2*2-1-3;1-3-2/h1-30H;3-24H,1-2H3;4-24H,1-3H3;1-24H;1-22H;2*1,3H2;3H/i;;;;;1D;;3T.

What are the key properties of CID 159606255?

CID 159606255 has a molecular weight of 2857.61 g/mol, XLogP of 52.05, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159606255 is sourced from PubChem (CID 159606255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).