6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C62H52N4OS — CID 168857486

IUPAC6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCC(C)(C)c1cc(Oc2ccc3c4sc5ccc6ccccc6c5c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C62H52N4OS/c1-61(2,3)43-32-33-63-56(36-43)66-54-38-46(29-30-51(54)60-59(66)57-48-23-14-13-22-42(48)28-31-55(57)68-60)67-47-35-44(62(4,5)6)34-45(37-47)64-39-65(53-27-16-15-26-52(53)64)58-49(40-18-9-7-10-19-40)24-17-25-50(58)41-20-11-8-12-21-41/h7-38H,39H2,1-6H3
InChIKeyIYDIMTKNZVCXBO-UHFFFAOYSA-N
MW901.19 g/mol
LogP17.52
Rot. Bonds7

About 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 168857486) has the molecular formula C62H52N4OS and a molecular weight of 901.19 g/mol. Its IUPAC name is 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID168857486
Molecular FormulaC62H52N4OS
Molecular Weight901.19 g/mol
Exact Mass900.39
IUPAC Name6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCC(C)(C)c1cc(Oc2ccc3c4sc5ccc6ccccc6c5c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C62H52N4OS/c1-61(2,3)43-32-33-63-56(36-43)66-54-38-46(29-30-51(54)60-59(66)57-48-23-14-13-22-42(48)28-31-55(57)68-60)67-47-35-44(62(4,5)6)34-45(37-47)64-39-65(53-27-16-15-26-52(53)64)58-49(40-18-9-7-10-19-40)24-17-25-50(58)41-20-11-8-12-21-41/h7-38H,39H2,1-6H3
InChIKeyIYDIMTKNZVCXBO-UHFFFAOYSA-N
XLogP17.52
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.19
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Related Compounds

16-(4-tert-butyl-2-pyridinyl)-19-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-24-thia-16-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 168857606
3-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642392
6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 168857750
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-phenylphenoxy]-[1]benzofuro[3,2-b]indole
CID 168857753
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641983
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole
CID 170671587
2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651286
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642394
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
CID 172531195

Frequently Asked Questions

What is the IUPAC name of 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 168857486) is 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is CC(C)(C)c1cc(Oc2ccc3c4sc5ccc6ccccc6c5c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is IYDIMTKNZVCXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N4OS/c1-61(2,3)43-32-33-63-56(36-43)66-54-38-46(29-30-51(54)60-59(66)57-48-23-14-13-22-42(48)28-31-55(57)68-60)67-47-35-44(62(4,5)6)34-45(37-47)64-39-65(53-27-16-15-26-52(53)64)58-49(40-18-9-7-10-19-40)24-17-25-50(58)41-20-11-8-12-21-41/h7-38H,39H2,1-6H3.
What are the key properties of 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 901.19 g/mol, XLogP of 17.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-3-(4-tert-butyl-2-pyridinyl)-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 168857486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).