CID 161106608

C189H130 — CID 161106608

About CID 161106608

CID 161106608 (PubChem CID 161106608) has the molecular formula C189H130 and a molecular weight of 2401.12 g/mol.

Molecular Properties

• Compound Name: CID 161106608
• PubChem CID: 161106608
• Molecular Formula: C189H130
• Molecular Weight: 2401.12 g/mol
• Exact Mass: 2399.02
• IUPAC Name: —
• SMILES: CC1(C)c2ccccc2-c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1cccc3c1C2c1ccccc1C31c2ccccc2-c2ccccc21.c1ccc2c(c1)-c1ccccc1C21CCCC1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc3cccc1c23.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
• InChI: InChI=1S/C38H24.C33H20.C32H20.C29H18.C25H18.C17H16.C15H14/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-3-15-25-21(11-1)22-12-2-4-16-26(22)32-31(25)27-17-7-10-20-30(27)33(32)28-18-8-5-13-23(28)24-14-6-9-19-29(24)33;1-2-13-23-20(10-1)24-15-9-19-29-31(24)30(23)25-14-5-8-18-28(25)32(29)26-16-6-3-11-21(26)22-12-4-7-17-27(22)32;1-4-15-24-20(11-1)21-12-2-5-16-25(21)29(24)26-17-6-3-13-22(26)23-14-7-9-19-10-8-18-27(29)28(19)23;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-3-9-15-13(7-1)14-8-2-4-10-16(14)17(15)11-5-6-12-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1-24H;1-20H;1-19,30H;1-18H;1-18H;1-4,7-10H,5-6,11-12H2;3-10H,1-2H3
• InChIKey: UJDAWNPFESOLLJ-UHFFFAOYSA-N
• XLogP: 46.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2401.12
LogP ≤ 5	46.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161106608?

The IUPAC name of CID 161106608 (CID 161106608) is not available.

What is the SMILES notation for CID 161106608?

The canonical SMILES for CID 161106608 is CC1(C)c2ccccc2-c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1cccc3c1C2c1ccccc1C31c2ccccc2-c2ccccc21.c1ccc2c(c1)-c1ccccc1C21CCCC1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc3cccc1c23.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.

What is the InChIKey of CID 161106608?

The InChIKey is UJDAWNPFESOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24.C33H20.C32H20.C29H18.C25H18.C17H16.C15H14/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-3-15-25-21(11-1)22-12-2-4-16-26(22)32-31(25)27-17-7-10-20-30(27)33(32)28-18-8-5-13-23(28)24-14-6-9-19-29(24)33;1-2-13-23-20(10-1)24-15-9-19-29-31(24)30(23)25-14-5-8-18-28(25)32(29)26-16-6-3-11-21(26)22-12-4-7-17-27(22)32;1-4-15-24-20(11-1)21-12-2-5-16-25(21)29(24)26-17-6-3-13-22(26)23-14-7-9-19-10-8-18-27(29)28(19)23;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-3-9-15-13(7-1)14-8-2-4-10-16(14)17(15)11-5-6-12-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h1-24H;1-20H;1-19,30H;1-18H;1-18H;1-4,7-10H,5-6,11-12H2;3-10H,1-2H3.

What are the key properties of CID 161106608?

CID 161106608 has a molecular weight of 2401.12 g/mol, XLogP of 46.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161106608 is sourced from PubChem (CID 161106608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).