CID 161135128

C176H108N2 — CID 161135128

About CID 161135128

CID 161135128 (PubChem CID 161135128) has the molecular formula C176H108N2 and a molecular weight of 2250.81 g/mol.

Molecular Properties

• Compound Name: CID 161135128
• PubChem CID: 161135128
• Molecular Formula: C176H108N2
• Molecular Weight: 2250.81 g/mol
• Exact Mass: 2248.85
• IUPAC Name: —
• SMILES: c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2cccc3ccccc23)c1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C62H38.C60H36N2.C54H34/c1-2-20-45-43(18-1)44-19-3-4-21-46(44)52-37-41(32-34-47(45)52)39-16-15-17-40(36-39)42-33-35-59-60(38-42)62(55-28-11-7-24-50(55)51-25-8-12-29-56(51)62)58-31-14-13-30-57(58)61(59)53-26-9-5-22-48(53)49-23-6-10-27-54(49)61;1-3-24-46-40(18-1)41-19-2-4-25-47(41)58-57(46)61-36-56(62-58)39-17-15-16-37(34-39)38-32-33-54-55(35-38)60(50-28-11-7-22-44(50)45-23-8-12-29-51(45)60)53-31-14-13-30-52(53)59(54)48-26-9-5-20-42(48)43-21-6-10-27-49(43)59;1-2-19-39-35(15-1)16-14-24-40(39)38-18-13-17-36(33-38)37-31-32-51-52(34-37)54(47-27-9-5-22-43(47)44-23-6-10-28-48(44)54)50-30-12-11-29-49(50)53(51)45-25-7-3-20-41(45)42-21-4-8-26-46(42)53/h1-38H;1-36H;1-34H
• InChIKey: UMRQOVMNPFFFID-UHFFFAOYSA-N
• XLogP: 43.04
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2250.81
LogP ≤ 5	43.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161135128?

The IUPAC name of CID 161135128 (CID 161135128) is not available.

What is the SMILES notation for CID 161135128?

The canonical SMILES for CID 161135128 is c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2cccc3ccccc23)c1.c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of CID 161135128?

The InChIKey is UMRQOVMNPFFFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38.C60H36N2.C54H34/c1-2-20-45-43(18-1)44-19-3-4-21-46(44)52-37-41(32-34-47(45)52)39-16-15-17-40(36-39)42-33-35-59-60(38-42)62(55-28-11-7-24-50(55)51-25-8-12-29-56(51)62)58-31-14-13-30-57(58)61(59)53-26-9-5-22-48(53)49-23-6-10-27-54(49)61;1-3-24-46-40(18-1)41-19-2-4-25-47(41)58-57(46)61-36-56(62-58)39-17-15-16-37(34-39)38-32-33-54-55(35-38)60(50-28-11-7-22-44(50)45-23-8-12-29-51(45)60)53-31-14-13-30-52(53)59(54)48-26-9-5-20-42(48)43-21-6-10-27-49(43)59;1-2-19-39-35(15-1)16-14-24-40(39)38-18-13-17-36(33-38)37-31-32-51-52(34-37)54(47-27-9-5-22-43(47)44-23-6-10-28-48(44)54)50-30-12-11-29-49(50)53(51)45-25-7-3-20-41(45)42-21-4-8-26-46(42)53/h1-38H;1-36H;1-34H.

What are the key properties of CID 161135128?

CID 161135128 has a molecular weight of 2250.81 g/mol, XLogP of 43.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161135128 is sourced from PubChem (CID 161135128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).