CID 158349445

C₁₉₂H₁₄₈BN₁₁P₂ — CID 158349445

About CID 158349445

CID 158349445 (PubChem CID 158349445) has the molecular formula C₁₉₂H₁₄₈BN₁₁P₂ and a molecular weight of 2685.15 g/mol.

Molecular Properties

• Compound Name: CID 158349445
• PubChem CID: 158349445
• Molecular Formula: C₁₉₂H₁₄₈BN₁₁P₂
• Molecular Weight: 2685.15 g/mol
• Exact Mass: 2683.16
• IUPAC Name: —
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C66H48N4.2C44H32N2.C38H32N2.BHNP.H3P/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-15-39(16-4-1)45(43-29-23-33-11-7-9-13-37(33)31-43)41-25-19-35(20-26-41)36-21-27-42(28-22-36)46(40-17-5-2-6-18-40)44-30-24-34-12-8-10-14-38(34)32-44;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-2-3;/h1-48H;2*1-32H;3-28H,1-2H3;3H;1H3/i;;;;;1TD
• InChIKey: GCKBIDNSZXGMEI-HHLKWOBFSA-N
• XLogP: 55.59
• TPSA: 44.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2685.15
LogP ≤ 5	55.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 158349445?

The IUPAC name of CID 158349445 (CID 158349445) is not available.

What is the SMILES notation for CID 158349445?

The canonical SMILES for CID 158349445 is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of CID 158349445?

The InChIKey is GCKBIDNSZXGMEI-HHLKWOBFSA-N. The full InChI is InChI=1S/C66H48N4.2C44H32N2.C38H32N2.BHNP.H3P/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-15-39(16-4-1)45(43-29-23-33-11-7-9-13-37(33)31-43)41-25-19-35(20-26-41)36-21-27-42(28-22-36)46(40-17-5-2-6-18-40)44-30-24-34-12-8-10-14-38(34)32-44;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-2-3;/h1-48H;2*1-32H;3-28H,1-2H3;3H;1H3/i;;;;;1TD.

What are the key properties of CID 158349445?

CID 158349445 has a molecular weight of 2685.15 g/mol, XLogP of 55.59, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158349445 is sourced from PubChem (CID 158349445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158349445 — identifiers, structure, computed properties (public domain)

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