2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol

C46H29N3O2 — CID 162783704

IUPAC2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cc(-c4ccccc4)cc(-c4nccc5oc6cc7ccccc7cc6c45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C46H29N3O2/c50-40-21-10-9-18-37(40)46-48-45-36(19-11-20-39(45)49(46)35-16-5-2-6-17-35)33-24-32(29-12-3-1-4-13-29)25-34(26-33)44-43-38-27-30-14-7-8-15-31(30)28-42(38)51-41(43)22-23-47-44/h1-28,50H
InChIKeySXTMBQJQMCLSCG-UHFFFAOYSA-N
MW655.76 g/mol
LogP11.85
Rot. Bonds5

About 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol

2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol (PubChem CID 162783704) has the molecular formula C46H29N3O2 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
PubChem CID162783704
Molecular FormulaC46H29N3O2
Molecular Weight655.76 g/mol
Exact Mass655.23
IUPAC Name2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cc(-c4ccccc4)cc(-c4nccc5oc6cc7ccccc7cc6c45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C46H29N3O2/c50-40-21-10-9-18-37(40)46-48-45-36(19-11-20-39(45)49(46)35-16-5-2-6-17-35)33-24-32(29-12-3-1-4-13-29)25-34(26-33)44-43-38-27-30-14-7-8-15-31(30)28-42(38)51-41(43)22-23-47-44/h1-28,50H
InChIKeySXTMBQJQMCLSCG-UHFFFAOYSA-N
XLogP11.85
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol with MolForge

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Related Compounds

2-[4-[3-(17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)-5-phenylphenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 162784223
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylbenzene-2-id-1-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 162783136
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 162783165
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 162783397
3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
CID 162783614
2-[1-phenyl-4-(3-phenyl-5-pyridin-2-ylphenyl)imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864557
2-[1-(4-benzylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164742712
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
2-[1-phenyl-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]pyridin-3-ol
CID 140864165
2-[1-phenyl-4-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864857
5-deuterio-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 171424937
2-[4-[3-([1]benzofuro[2,3-c]pyridin-1-yl)-5-(3-benzylphenyl)phenyl]-1-phenylbenzimidazol-2-yl]-6-phenylphenol
CID 164742898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol (CID 162783704) is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cc(-c4ccccc4)cc(-c4nccc5oc6cc7ccccc7cc6c45)c3)cccc2n1-c1ccccc1.
What is the InChIKey of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?
The InChIKey is SXTMBQJQMCLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O2/c50-40-21-10-9-18-37(40)46-48-45-36(19-11-20-39(45)49(46)35-16-5-2-6-17-35)33-24-32(29-12-3-1-4-13-29)25-34(26-33)44-43-38-27-30-14-7-8-15-31(30)28-42(38)51-41(43)22-23-47-44/h1-28,50H.
What are the key properties of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol has a molecular weight of 655.76 g/mol, XLogP of 11.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 162783704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).