9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C44H30FN5 — CID 140953493

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c4ncc4c6ccccc6n(-c6ccccc6)c45)c3)c2)nc2ccccc21
InChIInChI=1S/C44H30FN5/c1-48-39-24-10-7-21-36(39)47-43(48)30-15-11-13-28(25-30)41(45)29-14-12-18-32(26-29)50-38-23-9-6-20-34(38)40-42-35(27-46-44(40)50)33-19-5-8-22-37(33)49(42)31-16-3-2-4-17-31/h2-27,41H,1H3
InChIKeyXBRGEROYHLKXJA-UHFFFAOYSA-N
MW647.76 g/mol
LogP10.89
Rot. Bonds5

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 140953493) has the molecular formula C44H30FN5 and a molecular weight of 647.76 g/mol. Its IUPAC name is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
PubChem CID140953493
Molecular FormulaC44H30FN5
Molecular Weight647.76 g/mol
Exact Mass647.25
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c4ncc4c6ccccc6n(-c6ccccc6)c45)c3)c2)nc2ccccc21
InChIInChI=1S/C44H30FN5/c1-48-39-24-10-7-21-36(39)47-43(48)30-15-11-13-28(25-30)41(45)29-14-12-18-32(26-29)50-38-23-9-6-20-34(38)40-42-35(27-46-44(40)50)33-19-5-8-22-37(33)49(42)31-16-3-2-4-17-31/h2-27,41H,1H3
InChIKeyXBRGEROYHLKXJA-UHFFFAOYSA-N
XLogP10.89
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene with MolForge

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Related Compounds

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 140951836
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955746
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14,21-triphenyl-8,10,21-triaza-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140954631
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-diphenyl-14-thia-7,9-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140951722
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-diphenyl-14-thia-8,10-diaza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140952770
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-8,13,13-triphenyl-5-pyridin-2-yl-[1,4]benzazasilino[2,3-c]carbazole
CID 140951950
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140952111
[3-(14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140952698
3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-5-pyridin-2-yl-[1]benzofuro[3,2-c]carbazole
CID 140954306
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-5-pyridin-2-yl-[1]benzofuro[3,2-c]carbazole
CID 140952342
3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 140953274
21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
CID 140955168

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 140953493) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c4ncc4c6ccccc6n(-c6ccccc6)c45)c3)c2)nc2ccccc21.
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The InChIKey is XBRGEROYHLKXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30FN5/c1-48-39-24-10-7-21-36(39)47-43(48)30-15-11-13-28(25-30)41(45)29-14-12-18-32(26-29)50-38-23-9-6-20-34(38)40-42-35(27-46-44(40)50)33-19-5-8-22-37(33)49(42)31-16-3-2-4-17-31/h2-27,41H,1H3.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene has a molecular weight of 647.76 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-9,11,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 140953493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).