14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

C53H35N3 — CID 130394282

About 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (PubChem CID 130394282) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• PubChem CID: 130394282
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)cc1
• InChI: InChI=1S/C53H35N3/c1-2-49-54-47-24-11-12-25-48(47)56(49)36-28-26-33(27-29-36)34-14-13-15-35(32-34)52-41-30-31-45-51(50(41)40-19-6-10-23-46(40)55-52)39-18-5-9-22-44(39)53(45)42-20-7-3-16-37(42)38-17-4-8-21-43(38)53/h3-32H,2H2,1H3
• InChIKey: KUVFJPFRVSEGTC-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The IUPAC name of 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (CID 130394282) is 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

What is the SMILES notation for 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The canonical SMILES for 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is CCc1nc2ccccc2n1-c1ccc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)cc1.

What is the InChIKey of 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The InChIKey is KUVFJPFRVSEGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-2-49-54-47-24-11-12-25-48(47)56(49)36-28-26-33(27-29-36)34-14-13-15-35(32-34)52-41-30-31-45-51(50(41)40-19-6-10-23-46(40)55-52)39-18-5-9-22-44(39)53(45)42-20-7-3-16-37(42)38-17-4-8-21-43(38)53/h3-32H,2H2,1H3.

What are the key properties of 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] has a molecular weight of 713.88 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is sourced from PubChem (CID 130394282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).