6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C97H56N8O2 — CID 134232989

About 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 134232989) has the molecular formula C97H56N8O2 and a molecular weight of 1365.57 g/mol. Its IUPAC name is 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 134232989
• Molecular Formula: C97H56N8O2
• Molecular Weight: 1365.57 g/mol
• Exact Mass: 1364.45
• IUPAC Name: 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2nc3cc(-n4c5ccccc5c5c6c7ccccc7oc6c6c(c7ccccc7n6-c6ccc(-c7ccc8c9c%10c%11ccccc%11oc%10c%10c(c%11ccccc%11n%10-c%10ccccc%10)c9n(-c9ccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)cc9)c8c7)cc6)c54)ccc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C97H56N8O2/c1-4-21-61(22-5-1)97-100-75-56-67(50-53-79(75)105(97)64-26-8-3-9-27-64)104-76-33-15-10-28-68(76)83-85-72-31-13-18-36-81(72)106-95(85)94-88(92(83)104)70-30-12-17-35-78(70)102(94)65-46-40-57(41-47-65)62-44-51-71-80(55-62)103(66-48-42-58(43-49-66)74-52-45-60-39-38-59-23-20-54-98-89(59)90(60)99-74)91-84(71)86-73-32-14-19-37-82(73)107-96(86)93-87(91)69-29-11-16-34-77(69)101(93)63-24-6-2-7-25-63/h1-56H
• InChIKey: NEPTZYKTRTZXQX-UHFFFAOYSA-N
• XLogP: 25.31
• TPSA: 89.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.57
LogP ≤ 5	25.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 134232989) is 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2nc3cc(-n4c5ccccc5c5c6c7ccccc7oc6c6c(c7ccccc7n6-c6ccc(-c7ccc8c9c%10c%11ccccc%11oc%10c%10c(c%11ccccc%11n%10-c%10ccccc%10)c9n(-c9ccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)cc9)c8c7)cc6)c54)ccc3n2-c2ccccc2)cc1.

What is the InChIKey of 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is NEPTZYKTRTZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H56N8O2/c1-4-21-61(22-5-1)97-100-75-56-67(50-53-79(75)105(97)64-26-8-3-9-27-64)104-76-33-15-10-28-68(76)83-85-72-31-13-18-36-81(72)106-95(85)94-88(92(83)104)70-30-12-17-35-78(70)102(94)65-46-40-57(41-47-65)62-44-51-71-80(55-62)103(66-48-42-58(43-49-66)74-52-45-60-39-38-59-23-20-54-98-89(59)90(60)99-74)91-84(71)86-73-32-14-19-37-82(73)107-96(86)93-87(91)69-29-11-16-34-77(69)101(93)63-24-6-2-7-25-63/h1-56H.

What are the key properties of 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 1365.57 g/mol, XLogP of 25.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[9-(1,2-diphenylbenzimidazol-5-yl)-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-9-[4-(1,10-phenanthrolin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 134232989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).