CID 158512296

C162H118N12U3+4 — CID 158512296

About CID 158512296

CID 158512296 (PubChem CID 158512296) has the molecular formula C162H118N12U3+4 and a molecular weight of 2946.90 g/mol.

Molecular Properties

• Compound Name: CID 158512296
• PubChem CID: 158512296
• Molecular Formula: C162H118N12U3+4
• Molecular Weight: 2946.90 g/mol
• Exact Mass: 2945.11
• IUPAC Name: —
• SMILES: C.C.C.C.[U+2].[U+2].[U+2].[c-]1ccccc1-c1[c-]c2c3c(c1)-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC51)[n+]1cccc3c4ccccc4n-2c31.[c-]1ccccc1-c1[c-]cc2c3c1-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC51)[n+]1cccc3c4ccccc4n-2c31.[c-]1ccccc1-c1[c-]cc2c3c1-n1c4ccccc4c4ccc[n+](c41)C31c3c(ccc4c5ccccc5n-2c34)C2CCCC21.c1cc2c3c(c1)-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC21)[n+]1cccc2c3ccccc3n-5c21
• InChI: InChI=1S/3C41H26N3.C35H24N3.4CH4.3U/c1-2-10-24(11-3-1)25-21-22-35-37-38(25)44-34-18-7-4-12-27(34)30-20-19-29-26-14-8-16-32(26)41(37,36(29)39(30)44)42-23-9-15-31-28-13-5-6-17-33(28)43(35)40(31)42;1-2-10-24(11-3-1)25-21-22-35-37-38(25)44-34-18-7-5-13-28(34)31-15-9-23-42(40(31)44)41(37)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)39(30)36(29)41;1-2-10-24(11-3-1)25-22-35-38-36(23-25)44-34-18-7-5-13-28(34)31-15-9-21-42(40(31)44)41(38)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)39(30)37(29)41;1-3-14-27-21(8-1)24-17-18-30-32-33(24)37(27)29-16-6-11-23-20-10-5-13-26(20)35(32,31(23)29)36-19-7-12-25-22-9-2-4-15-28(22)38(30)34(25)36;;;;;;;/h2*1-7,9-10,12-13,15,17-20,22-23,26,32H,8,14,16H2;1-7,9-10,12-13,15,17-22,26,32H,8,14,16H2;1-4,6-9,11-12,14-20,26H,5,10,13H2;4*1H4;;;/q3*-1;+1;;;;;3*+2
• InChIKey: ARXSQKQJPCBKHZ-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 54.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2946.90
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158512296?

The IUPAC name of CID 158512296 (CID 158512296) is not available.

What is the SMILES notation for CID 158512296?

The canonical SMILES for CID 158512296 is C.C.C.C.[U+2].[U+2].[U+2].[c-]1ccccc1-c1[c-]c2c3c(c1)-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC51)[n+]1cccc3c4ccccc4n-2c31.[c-]1ccccc1-c1[c-]cc2c3c1-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC51)[n+]1cccc3c4ccccc4n-2c31.[c-]1ccccc1-c1[c-]cc2c3c1-n1c4ccccc4c4ccc[n+](c41)C31c3c(ccc4c5ccccc5n-2c34)C2CCCC21.c1cc2c3c(c1)-n1c4ccccc4c4ccc5c(c41)C3(C1CCCC21)[n+]1cccc2c3ccccc3n-5c21.

What is the InChIKey of CID 158512296?

The InChIKey is ARXSQKQJPCBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C41H26N3.C35H24N3.4CH4.3U/c1-2-10-24(11-3-1)25-21-22-35-37-38(25)44-34-18-7-4-12-27(34)30-20-19-29-26-14-8-16-32(26)41(37,36(29)39(30)44)42-23-9-15-31-28-13-5-6-17-33(28)43(35)40(31)42;1-2-10-24(11-3-1)25-21-22-35-37-38(25)44-34-18-7-5-13-28(34)31-15-9-23-42(40(31)44)41(37)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)39(30)36(29)41;1-2-10-24(11-3-1)25-22-35-38-36(23-25)44-34-18-7-5-13-28(34)31-15-9-21-42(40(31)44)41(38)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)39(30)37(29)41;1-3-14-27-21(8-1)24-17-18-30-32-33(24)37(27)29-16-6-11-23-20-10-5-13-26(20)35(32,31(23)29)36-19-7-12-25-22-9-2-4-15-28(22)38(30)34(25)36;;;;;;;/h2*1-7,9-10,12-13,15,17-20,22-23,26,32H,8,14,16H2;1-7,9-10,12-13,15,17-22,26,32H,8,14,16H2;1-4,6-9,11-12,14-20,26H,5,10,13H2;4*1H4;;;/q3*-1;+1;;;;;3*+2.

What are the key properties of CID 158512296?

CID 158512296 has a molecular weight of 2946.90 g/mol, XLogP of 36.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158512296 is sourced from PubChem (CID 158512296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).