4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile

C62H32N4OS — CID 176850437

About 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile

4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile (PubChem CID 176850437) has the molecular formula C62H32N4OS and a molecular weight of 881.03 g/mol. Its IUPAC name is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile
• PubChem CID: 176850437
• Molecular Formula: C62H32N4OS
• Molecular Weight: 881.03 g/mol
• Exact Mass: 880.23
• IUPAC Name: 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32
• InChI: InChI=1S/C62H32N4OS/c1-64-57-52(35-16-4-2-5-17-35)46(34-63)59(53(36-18-6-3-7-19-36)61(57)65-47-26-14-24-40-37-20-8-9-21-38(37)41-25-15-27-48(65)55(41)54(40)47)66-58-42(32-33-50-56(58)45-23-10-12-28-49(45)67-50)43-30-31-44-39-22-11-13-29-51(39)68-62(44)60(43)66/h2-33H
• InChIKey: JNUOCDSDRPQSEK-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 51.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.03
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile (CID 176850437) is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32.

What is the InChIKey of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile?

The InChIKey is JNUOCDSDRPQSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32N4OS/c1-64-57-52(35-16-4-2-5-17-35)46(34-63)59(53(36-18-6-3-7-19-36)61(57)65-47-26-14-24-40-37-20-8-9-21-38(37)41-25-15-27-48(65)55(41)54(40)47)66-58-42(32-33-50-56(58)45-23-10-12-28-49(45)67-50)43-30-31-44-39-22-11-13-29-51(39)68-62(44)60(43)66/h2-33H.

What are the key properties of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile?

4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile has a molecular weight of 881.03 g/mol, XLogP of 17.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-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)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).