4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

C61H31N5S2 — CID 176850423

About 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850423) has the molecular formula C61H31N5S2 and a molecular weight of 898.09 g/mol. Its IUPAC name is 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850423
• Molecular Formula: C61H31N5S2
• Molecular Weight: 898.09 g/mol
• Exact Mass: 897.20
• IUPAC Name: 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccncc4c4cccc1c4c32
• InChI: InChI=1S/C61H31N5S2/c1-63-56-51(34-14-4-2-5-15-34)44(32-62)58(52(35-16-6-3-7-17-35)60(56)65-46-22-12-20-38-36-30-31-64-33-45(36)39-21-13-23-47(65)54(39)53(38)46)66-57-40(28-29-50-55(57)43-19-9-11-25-49(43)67-50)41-26-27-42-37-18-8-10-24-48(37)68-61(42)59(41)66/h2-31,33H
• InChIKey: FIWFWFYRQPAZGT-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 50.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.09
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850423) is 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccncc4c4cccc1c4c32.

What is the InChIKey of 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is FIWFWFYRQPAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H31N5S2/c1-63-56-51(34-14-4-2-5-15-34)44(32-62)58(52(35-16-6-3-7-17-35)60(56)65-46-22-12-20-38-36-30-31-64-33-45(36)39-21-13-23-47(65)54(39)53(38)46)66-57-40(28-29-50-55(57)43-19-9-11-25-49(43)67-50)41-26-27-42-37-18-8-10-24-48(37)68-61(42)59(41)66/h2-31,33H.

What are the key properties of 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 898.09 g/mol, XLogP of 17.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).