3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile

C52H26N2 — CID 156667104

About 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile

3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile (PubChem CID 156667104) has the molecular formula C52H26N2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile
• PubChem CID: 156667104
• Molecular Formula: C52H26N2
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.21
• IUPAC Name: 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2c3c(cc4c2ccc2c5cc6c(cc5c(-c5cccc(C#N)c5)cc42)-c2cccc4cccc-6c24)-c2cccc4cccc-3c24)c1
• InChI: InChI=1S/C52H26N2/c1-54-34-15-3-14-33(23-34)51-39-21-20-35-42(46(39)27-48-38-18-6-11-31-12-7-19-40(50(31)38)52(48)51)24-41(32-13-2-8-29(22-32)28-53)47-26-45-37-17-5-10-30-9-4-16-36(49(30)37)44(45)25-43(35)47/h2-27H
• InChIKey: UXRHMLLWPAWVRX-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The IUPAC name of 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile (CID 156667104) is 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile.

What is the SMILES notation for 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The canonical SMILES for 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile is [C-]#[N+]c1cccc(-c2c3c(cc4c2ccc2c5cc6c(cc5c(-c5cccc(C#N)c5)cc42)-c2cccc4cccc-6c24)-c2cccc4cccc-3c24)c1.

What is the InChIKey of 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

The InChIKey is UXRHMLLWPAWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N2/c1-54-34-15-3-14-33(23-34)51-39-21-20-35-42(46(39)27-48-38-18-6-11-31-12-7-19-40(50(31)38)52(48)51)24-41(32-13-2-8-29(22-32)28-53)47-26-45-37-17-5-10-30-9-4-16-36(49(30)37)44(45)25-43(35)47/h2-27H.

What are the key properties of 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile?

3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile has a molecular weight of 678.79 g/mol, XLogP of 14.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile is sourced from PubChem (CID 156667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).