10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile

C60H30N4 — CID 176770708

About 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile

10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile (PubChem CID 176770708) has the molecular formula C60H30N4 and a molecular weight of 808.94 g/mol. Its IUPAC name is 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile.

Molecular Properties

• Compound Name: 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
• PubChem CID: 176770708
• Molecular Formula: C60H30N4
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.26
• IUPAC Name: 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
• SMILES: [2H]c1c2c3cccc4c5c6c(c(C#N)cc5n(c2c([2H])c2c5cccc7c8c9c(c([N+]#[C-])cc8n(c12)c75)C1c2ccccc2C9c2ccccc21)c43)C1c2ccccc2C6c2ccccc21
• InChI: InChI=1S/C60H30N4/c1-62-44-27-48-55(58-53-36-18-8-4-14-32(36)51(56(44)58)33-15-5-9-19-37(33)53)41-23-11-21-39-43-25-45-42(26-46(43)64(48)60(39)41)38-20-10-22-40-54-47(63(45)59(38)40)24-29(28-61)49-50-30-12-2-6-16-34(30)52(57(49)54)35-17-7-3-13-31(35)50/h2-27,50-53H/i25D,26D
• InChIKey: KXOBPCNTWUKKRH-FFOOYGQYSA-N
• XLogP: 14.38
• TPSA: 36.97 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile?

The IUPAC name of 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile (CID 176770708) is 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile.

What is the SMILES notation for 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile?

The canonical SMILES for 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile is [2H]c1c2c3cccc4c5c6c(c(C#N)cc5n(c2c([2H])c2c5cccc7c8c9c(c([N+]#[C-])cc8n(c12)c75)C1c2ccccc2C9c2ccccc21)c43)C1c2ccccc2C6c2ccccc21.

What is the InChIKey of 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile?

The InChIKey is KXOBPCNTWUKKRH-FFOOYGQYSA-N. The full InChI is InChI=1S/C60H30N4/c1-62-44-27-48-55(58-53-36-18-8-4-14-32(36)51(56(44)58)33-15-5-9-19-37(33)53)41-23-11-21-39-43-25-45-42(26-46(43)64(48)60(39)41)38-20-10-22-40-54-47(63(45)59(38)40)24-29(28-61)49-50-30-12-2-6-16-34(30)52(57(49)54)35-17-7-3-13-31(35)50/h2-27,50-53H/i25D,26D.

What are the key properties of 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile?

10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile has a molecular weight of 808.94 g/mol, XLogP of 14.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile is sourced from PubChem (CID 176770708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).