9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole

C49H42N4OS — CID 176782135

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
SMILESCc1cc(C)c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc4c3sc3ccccc34)c3ccccc32)c(C)c1
InChIInChI=1S/C49H42N4OS/c1-30-23-31(2)47(32(3)24-30)52-29-51(41-16-10-11-17-42(41)52)44-28-35(26-39-38-14-8-12-18-45(38)55-48(39)44)54-34-19-20-37-36-13-7-9-15-40(36)53(43(37)27-34)46-25-33(21-22-50-46)49(4,5)6/h7-28H,29H2,1-6H3
InChIKeyUMWALDISWKVYKN-UHFFFAOYSA-N
MW734.97 g/mol
LogP13.81
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole (PubChem CID 176782135) has the molecular formula C49H42N4OS and a molecular weight of 734.97 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
PubChem CID176782135
Molecular FormulaC49H42N4OS
Molecular Weight734.97 g/mol
Exact Mass734.31
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
SMILESCc1cc(C)c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc4c3sc3ccccc34)c3ccccc32)c(C)c1
InChIInChI=1S/C49H42N4OS/c1-30-23-31(2)47(32(3)24-30)52-29-51(41-16-10-11-17-42(41)52)44-28-35(26-39-38-14-8-12-18-45(38)55-48(39)44)54-34-19-20-37-36-13-7-9-15-40(36)53(43(37)27-34)46-25-33(21-22-50-46)49(4,5)6/h7-28H,29H2,1-6H3
InChIKeyUMWALDISWKVYKN-UHFFFAOYSA-N
XLogP13.81
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-b]pyridin-1-yl]dibenzothiophen-2-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783845
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-4-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782306
9-(4-tert-butyl-2-pyridinyl)-2-[4-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]dibenzofuran-2-yl]oxycarbazole
CID 176783710
1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
CID 155794755
2-[3-[1-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782231
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
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
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717
2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782429
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-1-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782056
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole (CID 176782135) is 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole is Cc1cc(C)c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc4c3sc3ccccc34)c3ccccc32)c(C)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole?
The InChIKey is UMWALDISWKVYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4OS/c1-30-23-31(2)47(32(3)24-30)52-29-51(41-16-10-11-17-42(41)52)44-28-35(26-39-38-14-8-12-18-45(38)55-48(39)44)54-34-19-20-37-36-13-7-9-15-40(36)53(43(37)27-34)46-25-33(21-22-50-46)49(4,5)6/h7-28H,29H2,1-6H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole has a molecular weight of 734.97 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole is sourced from PubChem (CID 176782135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).