ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

C70H51N6+ — CID 153395432

About ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (PubChem CID 153395432) has the molecular formula C70H51N6+ and a molecular weight of 976.22 g/mol. Its IUPAC name is ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.

Molecular Properties

• Compound Name: ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
• PubChem CID: 153395432
• Molecular Formula: C70H51N6+
• Molecular Weight: 976.22 g/mol
• Exact Mass: 975.42
• IUPAC Name: ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
• SMILES: C#C[n+]1c2nc3c4cc5ccccc5cc4c(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5c6cc7ccccc7cc6c(nc1-c1cc6ccccc6cc1-2)n5C)-c1cc2ccccc2cc1-4)n3C.CC
• InChI: InChI=1S/C68H45N6.C2H6/c1-6-74-67-57-37-49-21-13-14-22-50(49)38-58(57)68(74)71-66-56-36-48-20-12-10-18-46(48)34-54(56)64(73(66)5)60(42-29-25-40(3)26-30-42)62-52-32-44-16-8-7-15-43(44)31-51(52)61(69-62)59(41-27-23-39(2)24-28-41)63-53-33-45-17-9-11-19-47(45)35-55(53)65(70-67)72(63)4;1-2/h1,7-38H,2-5H3;1-2H3/q+1;/b61-59-,62-60-,63-59-,64-60+
• InChIKey: QFPVBOQGMNUZHV-KXOPTOOJSA-N
• XLogP: 17.02
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.22
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The IUPAC name of ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (CID 153395432) is ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.

What is the SMILES notation for ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The canonical SMILES for ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is C#C[n+]1c2nc3c4cc5ccccc5cc4c(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5c6cc7ccccc7cc6c(nc1-c1cc6ccccc6cc1-2)n5C)-c1cc2ccccc2cc1-4)n3C.CC.

What is the InChIKey of ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The InChIKey is QFPVBOQGMNUZHV-KXOPTOOJSA-N. The full InChI is InChI=1S/C68H45N6.C2H6/c1-6-74-67-57-37-49-21-13-14-22-50(49)38-58(57)68(74)71-66-56-36-48-20-12-10-18-46(48)34-54(56)64(73(66)5)60(42-29-25-40(3)26-30-42)62-52-32-44-16-8-7-15-43(44)31-51(52)61(69-62)59(41-27-23-39(2)24-28-41)63-53-33-45-17-9-11-19-47(45)35-55(53)65(70-67)72(63)4;1-2/h1,7-38H,2-5H3;1-2H3/q+1;/b61-59-,62-60-,63-59-,64-60+;.

What are the key properties of ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene has a molecular weight of 976.22 g/mol, XLogP of 17.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is sourced from PubChem (CID 153395432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).