10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C50H33N3 — CID 90246685

About 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 90246685) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 90246685
• Molecular Formula: C50H33N3
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.27
• IUPAC Name: 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: C1=CC2N=C(c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)N(c3ccccc3)C2C=C1
• InChI: InChI=1S/C50H33N3/c1-2-14-35(15-3-1)52-47-25-13-10-22-44(47)51-49(52)33-28-26-32(27-29-33)34-30-39-38-18-6-11-23-45(38)53-46-24-12-9-21-42(46)50(43(31-34)48(39)53)40-19-7-4-16-36(40)37-17-5-8-20-41(37)50/h1-31,44,47H
• InChIKey: SOESDTAYXZRRPA-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 20.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 90246685) is 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is C1=CC2N=C(c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)N(c3ccccc3)C2C=C1.

What is the InChIKey of 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is SOESDTAYXZRRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-2-14-35(15-3-1)52-47-25-13-10-22-44(47)51-49(52)33-28-26-32(27-29-33)34-30-39-38-18-6-11-23-45(38)53-46-24-12-9-21-42(46)50(43(31-34)48(39)53)40-19-7-4-16-36(40)37-17-5-8-20-41(37)50/h1-31,44,47H.

What are the key properties of 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 675.84 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 90246685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).