4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile

C50H29N5O — CID 121307462

About 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile

4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile (PubChem CID 121307462) has the molecular formula C50H29N5O and a molecular weight of 715.82 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
• PubChem CID: 121307462
• Molecular Formula: C50H29N5O
• Molecular Weight: 715.82 g/mol
• Exact Mass: 715.24
• IUPAC Name: 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
• SMILES: [H]/N=C/c1cc(C#N)cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C50H29N5O/c51-28-30-26-31(29-52)48(55-39-18-8-4-14-33(39)34-15-5-9-19-40(34)55)45(27-30)54-42-21-11-7-17-38(42)47-44(54)25-23-36-35-22-24-43-46(49(35)56-50(36)47)37-16-6-10-20-41(37)53(43)32-12-2-1-3-13-32/h1-27,29,52H/b52-29+
• InChIKey: WCGBVJVCDAFEFM-VSEIJVIDSA-N
• XLogP: 12.75
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.82
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The IUPAC name of 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile (CID 121307462) is 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile is [H]/N=C/c1cc(C#N)cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The InChIKey is WCGBVJVCDAFEFM-VSEIJVIDSA-N. The full InChI is InChI=1S/C50H29N5O/c51-28-30-26-31(29-52)48(55-39-18-8-4-14-33(39)34-15-5-9-19-40(34)55)45(27-30)54-42-21-11-7-17-38(42)47-44(54)25-23-36-35-22-24-43-46(49(35)56-50(36)47)37-16-6-10-20-41(37)53(43)32-12-2-1-3-13-32/h1-27,29,52H/b52-29+.

What are the key properties of 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile has a molecular weight of 715.82 g/mol, XLogP of 12.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile is sourced from PubChem (CID 121307462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).