16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene

C65H31N — CID 153474147

About 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene

16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene (PubChem CID 153474147) has the molecular formula C65H31N and a molecular weight of 825.97 g/mol. Its IUPAC name is 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene.

Molecular Properties

• Compound Name: 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
• PubChem CID: 153474147
• Molecular Formula: C65H31N
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.25
• IUPAC Name: 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
• SMILES: [C-]#[N+]c1cc2c(-c3ccccc3)c3c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)c3c3c4ccccc4c(c1)c23)c68)c1c(-c2ccccc2)c2cccc3c4ccccc4c(c23)c71
• InChI: InChI=1S/C65H31N/c1-66-35-31-50-37-18-9-11-20-40(37)61-59(50)51(32-35)53(34-15-6-3-7-16-34)63-47-28-24-42-43-25-29-48-57-46(27-23-41(54(43)57)44-26-30-49(65(61)63)58(47)55(42)44)62-52(33-13-4-2-5-14-33)45-22-12-21-38-36-17-8-10-19-39(36)60(56(38)45)64(48)62/h2-32H
• InChIKey: VSSXLTCQDCCCTR-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 4.36 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene?

The IUPAC name of 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene (CID 153474147) is 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene.

What is the SMILES notation for 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene?

The canonical SMILES for 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene is [C-]#[N+]c1cc2c(-c3ccccc3)c3c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)c3c3c4ccccc4c(c1)c23)c68)c1c(-c2ccccc2)c2cccc3c4ccccc4c(c23)c71.

What is the InChIKey of 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene?

The InChIKey is VSSXLTCQDCCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H31N/c1-66-35-31-50-37-18-9-11-20-40(37)61-59(50)51(32-35)53(34-15-6-3-7-16-34)63-47-28-24-42-43-25-29-48-57-46(27-23-41(54(43)57)44-26-30-49(65(61)63)58(47)55(42)44)62-52(33-13-4-2-5-14-33)45-22-12-21-38-36-17-8-10-19-39(36)60(56(38)45)64(48)62/h2-32H.

What are the key properties of 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene?

16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene has a molecular weight of 825.97 g/mol, XLogP of 18.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene is sourced from PubChem (CID 153474147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).