2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole

C36H30F4N6 — CID 144878011

IUPAC2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole
SMILESFC1(F)c2cc(-c3ccc4nc(C5CCCN5)[nH]c4c3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2C1(F)F
InChIInChI=1S/C36H30F4N6/c37-35(38)25-15-19(21-7-11-27-31(17-21)45-33(43-27)29-3-1-13-41-29)5-9-23(25)24-10-6-20(16-26(24)36(35,39)40)22-8-12-28-32(18-22)46-34(44-28)30-4-2-14-42-30/h5-12,15-18,29-30,41-42H,1-4,13-14H2,(H,43,45)(H,44,46)/t29-,30?/m0/s1
InChIKeyGRQPNLAERMIEAR-UFXYQILXSA-N
MW622.67 g/mol
LogP8.49
Rot. Bonds4

About 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole

2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole (PubChem CID 144878011) has the molecular formula C36H30F4N6 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole
PubChem CID144878011
Molecular FormulaC36H30F4N6
Molecular Weight622.67 g/mol
Exact Mass622.25
IUPAC Name2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole
SMILESFC1(F)c2cc(-c3ccc4nc(C5CCCN5)[nH]c4c3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2C1(F)F
InChIInChI=1S/C36H30F4N6/c37-35(38)25-15-19(21-7-11-27-31(17-21)45-33(43-27)29-3-1-13-41-29)5-9-23(25)24-10-6-20(16-26(24)36(35,39)40)22-8-12-28-32(18-22)46-34(44-28)30-4-2-14-42-30/h5-12,15-18,29-30,41-42H,1-4,13-14H2,(H,43,45)(H,44,46)/t29-,30?/m0/s1
InChIKeyGRQPNLAERMIEAR-UFXYQILXSA-N
XLogP8.49
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-(6-{[2-(4-Aminophenyl)benzimidazol-6-yl]methyl}benzimidazol-2-yl)phenylamine
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6-[2,6-bis(trifluoromethyl)phenyl]-2-[(E)-2-cyclohexylethenyl]-1H-benzimidazole
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6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole?
The IUPAC name of 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole (CID 144878011) is 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole is FC1(F)c2cc(-c3ccc4nc(C5CCCN5)[nH]c4c3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2C1(F)F.
What is the InChIKey of 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole?
The InChIKey is GRQPNLAERMIEAR-UFXYQILXSA-N. The full InChI is InChI=1S/C36H30F4N6/c37-35(38)25-15-19(21-7-11-27-31(17-21)45-33(43-27)29-3-1-13-41-29)5-9-23(25)24-10-6-20(16-26(24)36(35,39)40)22-8-12-28-32(18-22)46-34(44-28)30-4-2-14-42-30/h5-12,15-18,29-30,41-42H,1-4,13-14H2,(H,43,45)(H,44,46)/t29-,30?/m0/s1.
What are the key properties of 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole?
2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole has a molecular weight of 622.67 g/mol, XLogP of 8.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole is sourced from PubChem (CID 144878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).