9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole

C46H38N4O — CID 155650771

IUPAC9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(N2CN(c3cccc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)c3)c3ccccc32)c1
InChIInChI=1S/C46H38N4O/c1-46(2,3)34-26-33(32-14-5-4-6-15-32)27-37(28-34)49-31-48(43-23-9-10-24-44(43)49)35-16-11-18-38(29-35)51-39-19-12-17-36(30-39)50-42-22-8-7-20-40(42)41-21-13-25-47-45(41)50/h4-30H,31H2,1-3H3
InChIKeyAVKHZJPDQRCUAW-UHFFFAOYSA-N
MW662.84 g/mol
LogP12.18
Rot. Bonds6

About 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole

9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole (PubChem CID 155650771) has the molecular formula C46H38N4O and a molecular weight of 662.84 g/mol. Its IUPAC name is 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
PubChem CID155650771
Molecular FormulaC46H38N4O
Molecular Weight662.84 g/mol
Exact Mass662.30
IUPAC Name9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(N2CN(c3cccc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)c3)c3ccccc32)c1
InChIInChI=1S/C46H38N4O/c1-46(2,3)34-26-33(32-14-5-4-6-15-32)27-37(28-34)49-31-48(43-23-9-10-24-44(43)49)35-16-11-18-38(29-35)51-39-19-12-17-36(30-39)50-42-22-8-7-20-40(42)41-21-13-25-47-45(41)50/h4-30H,31H2,1-3H3
InChIKeyAVKHZJPDQRCUAW-UHFFFAOYSA-N
XLogP12.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-ditert-butyl-3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-1-yl]phenoxy]carbazole
CID 155652409
2-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 155652686
9-[3-[[4-(3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]phenyl]pyrido[2,3-b]indole
CID 168848406
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3-phenyl-5-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2-phenylpropan-2-yl)carbazole
CID 162177244
2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651337
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651139
9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 163602316
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(2,4,6-trimethylphenyl)carbazole
CID 155652710
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
CID 158433683
9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole
CID 164726821
6-tert-butyl-2-[3-[6-tert-butyl-3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651359
23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 171460139

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole (CID 155650771) is 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole is CC(C)(C)c1cc(-c2ccccc2)cc(N2CN(c3cccc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)c3)c3ccccc32)c1.
What is the InChIKey of 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole?
The InChIKey is AVKHZJPDQRCUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O/c1-46(2,3)34-26-33(32-14-5-4-6-15-32)27-37(28-34)49-31-48(43-23-9-10-24-44(43)49)35-16-11-18-38(29-35)51-39-19-12-17-36(30-39)50-42-22-8-7-20-40(42)41-21-13-25-47-45(41)50/h4-30H,31H2,1-3H3.
What are the key properties of 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole?
9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole has a molecular weight of 662.84 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 155650771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).