CID 162121790

C154H107B18N6P4-3 — CID 162121790

About CID 162121790

CID 162121790 (PubChem CID 162121790) has the molecular formula C154H107B18N6P4-3 and a molecular weight of 2360.10 g/mol.

Molecular Properties

• Compound Name: CID 162121790
• PubChem CID: 162121790
• Molecular Formula: C154H107B18N6P4-3
• Molecular Weight: 2360.10 g/mol
• Exact Mass: 2361.92
• IUPAC Name: —
• SMILES: Cc1ccc2c(c1)c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3.Cc1ccc2c3ccc4c5c3n(c2c1)-c1cccc2c1B5c1c(cccc1C2(c1ccccc1)c1ccccc1)C4.[B]1B2B3[BH2-]P123NP12(c3cc4c5c6c3c3ccccc3n6-c3cccc6c3B5c3c(cccc3C6(c3ccccc3)c3ccccc3)C4)B3[BH2-]B1B32.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cccc2c1c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3
• InChI: InChI=1S/2C39H26BN.C38H28B9N2P2.C38H27B7N2P2/c1-24-18-21-33-30(22-24)29-20-19-26-23-25-10-8-15-31-35(25)40-36(26)38(29)41(33)34-17-9-16-32(37(34)40)39(31,27-11-4-2-5-12-27)28-13-6-3-7-14-28;1-24-18-20-29-30-21-19-26-23-25-10-8-15-31-35(25)40-36(26)38(30)41(34(29)22-24)33-17-9-16-32(37(33)40)39(31,27-11-4-2-5-12-27)28-13-6-3-7-14-28;1-3-12-25(13-4-1)38(26-14-5-2-6-15-26)28-17-9-11-23-21-24-22-32(50(43-39-44(50)47(43)50)48-51-40-45(51)46(51)41-51)33-27-16-7-8-19-30(27)49-31-20-10-18-29(38)36(31)42(34(23)28)35(24)37(33)49;1-3-11-25(12-4-1)38(26-13-5-2-6-14-26)28-15-7-10-23-22-24-20-21-27-33-30(17-9-19-32(33)49(40-43(49)41-49)46-48-44-39-45(44)48)47-31-18-8-16-29(38)36(31)42(34(23)28)35(24)37(27)47/h2*2-22H,23H2,1H3;1-20,22,48H,21,39-40H2;1-21H,22,39-40H2/q;;-2;-1
• InChIKey: QWPLLDGSDZEJDZ-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 44.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2360.10
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162121790?

The IUPAC name of CID 162121790 (CID 162121790) is not available.

What is the SMILES notation for CID 162121790?

The canonical SMILES for CID 162121790 is Cc1ccc2c(c1)c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3.Cc1ccc2c3ccc4c5c3n(c2c1)-c1cccc2c1B5c1c(cccc1C2(c1ccccc1)c1ccccc1)C4.[B]1B2B3[BH2-]P123NP12(c3cc4c5c6c3c3ccccc3n6-c3cccc6c3B5c3c(cccc3C6(c3ccccc3)c3ccccc3)C4)B3[BH2-]B1B32.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cccc2c1c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3.

What is the InChIKey of CID 162121790?

The InChIKey is QWPLLDGSDZEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H26BN.C38H28B9N2P2.C38H27B7N2P2/c1-24-18-21-33-30(22-24)29-20-19-26-23-25-10-8-15-31-35(25)40-36(26)38(29)41(33)34-17-9-16-32(37(34)40)39(31,27-11-4-2-5-12-27)28-13-6-3-7-14-28;1-24-18-20-29-30-21-19-26-23-25-10-8-15-31-35(25)40-36(26)38(30)41(34(29)22-24)33-17-9-16-32(37(33)40)39(31,27-11-4-2-5-12-27)28-13-6-3-7-14-28;1-3-12-25(13-4-1)38(26-14-5-2-6-15-26)28-17-9-11-23-21-24-22-32(50(43-39-44(50)47(43)50)48-51-40-45(51)46(51)41-51)33-27-16-7-8-19-30(27)49-31-20-10-18-29(38)36(31)42(34(23)28)35(24)37(33)49;1-3-11-25(12-4-1)38(26-13-5-2-6-14-26)28-15-7-10-23-22-24-20-21-27-33-30(17-9-19-32(33)49(40-43(49)41-49)46-48-44-39-45(44)48)47-31-18-8-16-29(38)36(31)42(34(23)28)35(24)37(27)47/h2*2-22H,23H2,1H3;1-20,22,48H,21,39-40H2;1-21H,22,39-40H2/q;;-2;-1.

What are the key properties of CID 162121790?

CID 162121790 has a molecular weight of 2360.10 g/mol, XLogP of 19.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162121790 is sourced from PubChem (CID 162121790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).