CID 159901839

C150H124N6 — CID 159901839

About CID 159901839

CID 159901839 (PubChem CID 159901839) has the molecular formula C150H124N6 and a molecular weight of 2025.78 g/mol.

Molecular Properties

• Compound Name: CID 159901839
• PubChem CID: 159901839
• Molecular Formula: C150H124N6
• Molecular Weight: 2025.78 g/mol
• Exact Mass: 2024.08
• IUPAC Name: —
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc43)cc21.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].c1ccc(-c2cccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc43)c2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccc5c6ccccc6c6ccccc6c5c4)cc32)cc1
• InChI: InChI=1S/C51H36N2.2C48H32N2.3CH4.6H2/c1-51(2)47-22-12-10-20-42(47)43-28-25-35(31-48(43)51)53-49-23-13-11-21-44(49)45-29-26-36(32-50(45)53)52(33-14-4-3-5-15-33)34-24-27-41-39-18-7-6-16-37(39)38-17-8-9-19-40(38)46(41)30-34;1-3-15-33(16-4-1)37-19-11-13-25-46(37)50-47-26-14-12-24-43(47)44-30-28-36(32-48(44)50)49(34-17-5-2-6-18-34)35-27-29-42-40-22-8-7-20-38(40)39-21-9-10-23-41(39)45(42)31-35;1-3-14-33(15-4-1)34-16-13-19-36(30-34)50-47-25-12-11-24-44(47)45-29-27-38(32-48(45)50)49(35-17-5-2-6-18-35)37-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)46(43)31-37;;;;;;;;;/h3-32H,1-2H3;2*1-32H;3*1H4;6*1H/i;;;3*1D;6*1+1D
• InChIKey: NWBFLSSNTBVUNV-LRICGSPTSA-N
• XLogP: 44.16
• TPSA: 24.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2025.78
LogP ≤ 5	44.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159901839?

The IUPAC name of CID 159901839 (CID 159901839) is not available.

What is the SMILES notation for CID 159901839?

The canonical SMILES for CID 159901839 is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc43)cc21.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].c1ccc(-c2cccc(-n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc43)c2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3ccc(N(c4ccccc4)c4ccc5c6ccccc6c6ccccc6c5c4)cc32)cc1.

What is the InChIKey of CID 159901839?

The InChIKey is NWBFLSSNTBVUNV-LRICGSPTSA-N. The full InChI is InChI=1S/C51H36N2.2C48H32N2.3CH4.6H2/c1-51(2)47-22-12-10-20-42(47)43-28-25-35(31-48(43)51)53-49-23-13-11-21-44(49)45-29-26-36(32-50(45)53)52(33-14-4-3-5-15-33)34-24-27-41-39-18-7-6-16-37(39)38-17-8-9-19-40(38)46(41)30-34;1-3-15-33(16-4-1)37-19-11-13-25-46(37)50-47-26-14-12-24-43(47)44-30-28-36(32-48(44)50)49(34-17-5-2-6-18-34)35-27-29-42-40-22-8-7-20-38(40)39-21-9-10-23-41(39)45(42)31-35;1-3-14-33(15-4-1)34-16-13-19-36(30-34)50-47-25-12-11-24-44(47)45-29-27-38(32-48(45)50)49(35-17-5-2-6-18-35)37-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)46(43)31-37;;;;;;;;;/h3-32H,1-2H3;2*1-32H;3*1H4;6*1H/i;;;3*1D;6*1+1D.

What are the key properties of CID 159901839?

CID 159901839 has a molecular weight of 2025.78 g/mol, XLogP of 44.16, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159901839 is sourced from PubChem (CID 159901839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).