CID 167680837

C205H163B4N12O4 — CID 167680837

About CID 167680837

CID 167680837 (PubChem CID 167680837) has the molecular formula C205H163B4N12O4 and a molecular weight of 2901.89 g/mol.

Molecular Properties

• Compound Name: CID 167680837
• PubChem CID: 167680837
• Molecular Formula: C205H163B4N12O4
• Molecular Weight: 2901.89 g/mol
• Exact Mass: 2900.33
• IUPAC Name: —
• SMILES: CC1(C)c2ccccc2Oc2c(N(c3ccccc3)c3ccc([B]c4ccccc4Nc4ccccc4)c(N(c4ccccc4)c4ccccc4)c3)cccc21.CC1(C)c2ccccc2Oc2ccc(N(c3ccccc3)c3ccc([B]c4ccccc4Nc4ccccc4)c(N(c4ccccc4)c4ccccc4)c3)cc21.Cc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3O4)ccc2[B]c2ccccc2Nc2ccccc2)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc4N(c4ccc(C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C52H43BN3O.C51H38BN3O.2C51H41BN3O/c1-37-27-29-41(30-28-37)56(40-21-11-6-12-22-40)49-36-43(31-33-47(49)53-46-24-14-15-25-48(46)54-38-17-7-4-8-18-38)55(39-19-9-5-10-20-39)42-32-34-51-45(35-42)52(2,3)44-23-13-16-26-50(44)57-51;1-33-16-21-37(22-17-33)54-45-28-20-35(3)30-44(45)52-43-27-25-40(32-48(43)55(38-23-18-34(2)19-24-38)47-14-9-13-46(54)51(47)52)53(36-10-5-4-6-11-36)39-26-29-50-42(31-39)41-12-7-8-15-49(41)56-50;1-51(2)42-28-15-18-33-49(42)56-50-43(51)29-19-32-47(50)55(40-26-13-6-14-27-40)41-34-35-45(52-44-30-16-17-31-46(44)53-37-20-7-3-8-21-37)48(36-41)54(38-22-9-4-10-23-38)39-24-11-5-12-25-39;1-51(2)43-27-15-18-30-49(43)56-50-34-32-41(35-44(50)51)54(38-21-9-4-10-22-38)42-31-33-46(52-45-28-16-17-29-47(45)53-37-19-7-3-8-20-37)48(36-42)55(39-23-11-5-12-24-39)40-25-13-6-14-26-40/h4-36,54H,1-3H3;4-32H,1-3H3;2*3-36,53H,1-2H3
• InChIKey: DMSRXCSDQINJQE-UHFFFAOYSA-N
• XLogP: 49.74
• TPSA: 106.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2901.89
LogP ≤ 5	49.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167680837?

The IUPAC name of CID 167680837 (CID 167680837) is not available.

What is the SMILES notation for CID 167680837?

The canonical SMILES for CID 167680837 is CC1(C)c2ccccc2Oc2c(N(c3ccccc3)c3ccc([B]c4ccccc4Nc4ccccc4)c(N(c4ccccc4)c4ccccc4)c3)cccc21.CC1(C)c2ccccc2Oc2ccc(N(c3ccccc3)c3ccc([B]c4ccccc4Nc4ccccc4)c(N(c4ccccc4)c4ccccc4)c3)cc21.Cc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3O4)ccc2[B]c2ccccc2Nc2ccccc2)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc4N(c4ccc(C)cc4)c4cccc2c43)cc1.

What is the InChIKey of CID 167680837?

The InChIKey is DMSRXCSDQINJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN3O.C51H38BN3O.2C51H41BN3O/c1-37-27-29-41(30-28-37)56(40-21-11-6-12-22-40)49-36-43(31-33-47(49)53-46-24-14-15-25-48(46)54-38-17-7-4-8-18-38)55(39-19-9-5-10-20-39)42-32-34-51-45(35-42)52(2,3)44-23-13-16-26-50(44)57-51;1-33-16-21-37(22-17-33)54-45-28-20-35(3)30-44(45)52-43-27-25-40(32-48(43)55(38-23-18-34(2)19-24-38)47-14-9-13-46(54)51(47)52)53(36-10-5-4-6-11-36)39-26-29-50-42(31-39)41-12-7-8-15-49(41)56-50;1-51(2)42-28-15-18-33-49(42)56-50-43(51)29-19-32-47(50)55(40-26-13-6-14-27-40)41-34-35-45(52-44-30-16-17-31-46(44)53-37-20-7-3-8-21-37)48(36-41)54(38-22-9-4-10-23-38)39-24-11-5-12-25-39;1-51(2)43-27-15-18-30-49(43)56-50-34-32-41(35-44(50)51)54(38-21-9-4-10-22-38)42-31-33-46(52-45-28-16-17-29-47(45)53-37-19-7-3-8-20-37)48(36-42)55(39-23-11-5-12-24-39)40-25-13-6-14-26-40/h4-36,54H,1-3H3;4-32H,1-3H3;2*3-36,53H,1-2H3.

What are the key properties of CID 167680837?

CID 167680837 has a molecular weight of 2901.89 g/mol, XLogP of 49.74, 35 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167680837 is sourced from PubChem (CID 167680837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).