38-isocyano-6,29-diphenyl-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

C72H38N4 — CID 176770685

About 38-isocyano-6,29-diphenyl-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

38-isocyano-6,29-diphenyl-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 176770685) has the molecular formula C72H38N4 and a molecular weight of 959.12 g/mol. Its IUPAC name is 38-isocyano-6,29-diphenyl-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: 38-isocyano-6,29-diphenyl-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: 176770685
• Molecular Formula: C72H38N4
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.31
• IUPAC Name: 38-isocyano-6,29-diphenyl-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: [C-]#[N+]c1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc(-c3ccccc3)cc3c4cc5c(cc4n2c31)c1cc(-c2ccccc2)cc2c3c4c(c(C#N)cc3n5c12)C1c2ccccc2C4c2ccccc21
• InChI: InChI=1S/C72H38N4/c1-74-56-35-60-67(70-65-48-26-14-10-22-44(48)63(68(56)70)45-23-11-15-27-49(45)65)55-31-40(38-18-6-3-7-19-38)29-53-51-33-57-50(34-58(51)76(60)72(53)55)52-28-39(37-16-4-2-5-17-37)30-54-66-59(75(57)71(52)54)32-41(36-73)61-62-42-20-8-12-24-46(42)64(69(61)66)47-25-13-9-21-43(47)62/h2-35,62-65H
• InChIKey: MLICFAKTXCIQPW-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 36.97 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	17.72
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 38-isocyano-6,29-diphenyl-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 38-isocyano-6,29-diphenyl-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 176770685) is 38-isocyano-6,29-diphenyl-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 38-isocyano-6,29-diphenyl-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 38-isocyano-6,29-diphenyl-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 [C-]#[N+]c1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc(-c3ccccc3)cc3c4cc5c(cc4n2c31)c1cc(-c2ccccc2)cc2c3c4c(c(C#N)cc3n5c12)C1c2ccccc2C4c2ccccc21.

What is the InChIKey of 38-isocyano-6,29-diphenyl-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 MLICFAKTXCIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H38N4/c1-74-56-35-60-67(70-65-48-26-14-10-22-44(48)63(68(56)70)45-23-11-15-27-49(45)65)55-31-40(38-18-6-3-7-19-38)29-53-51-33-57-50(34-58(51)76(60)72(53)55)52-28-39(37-16-4-2-5-17-37)30-54-66-59(75(57)71(52)54)32-41(36-73)61-62-42-20-8-12-24-46(42)64(69(61)66)47-25-13-9-21-43(47)62/h2-35,62-65H.

What are the key properties of 38-isocyano-6,29-diphenyl-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?

38-isocyano-6,29-diphenyl-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 959.12 g/mol, XLogP of 17.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 38-isocyano-6,29-diphenyl-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 176770685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).