1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole

C46H36N4OS — CID 155794717

IUPAC1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccccc6)c6cc7c(cc65)sc5ccccc57)c4)cc32)c1
InChIInChI=1S/C46H36N4OS/c1-46(2,3)30-22-23-47-45(24-30)50-39-18-9-7-16-35(39)36-21-20-34(26-40(36)50)51-33-15-11-14-32(25-33)49-29-48(31-12-5-4-6-13-31)41-27-38-37-17-8-10-19-43(37)52-44(38)28-42(41)49/h4-28H,29H2,1-3H3
InChIKeyKETNASIEGIXASM-UHFFFAOYSA-N
MW692.89 g/mol
LogP12.88
Rot. Bonds5

About 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole

1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole (PubChem CID 155794717) has the molecular formula C46H36N4OS and a molecular weight of 692.89 g/mol. Its IUPAC name is 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole.

Molecular Properties

Compound Name1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
PubChem CID155794717
Molecular FormulaC46H36N4OS
Molecular Weight692.89 g/mol
Exact Mass692.26
IUPAC Name1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccccc6)c6cc7c(cc65)sc5ccccc57)c4)cc32)c1
InChIInChI=1S/C46H36N4OS/c1-46(2,3)30-22-23-47-45(24-30)50-39-18-9-7-16-35(39)36-21-20-34(26-40(36)50)51-33-15-11-14-32(25-33)49-29-48(31-12-5-4-6-13-31)41-27-38-37-17-8-10-19-43(37)52-44(38)28-42(41)49/h4-28H,29H2,1-3H3
InChIKeyKETNASIEGIXASM-UHFFFAOYSA-N
XLogP12.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzofuro[3,2-f]benzimidazole
CID 155794776
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-[3-(1-dibenzothiophen-1-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782056
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-tert-butyl-3-[3-(2,3,3-trimethylbutan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155650892
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159303635
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole?
The IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole (CID 155794717) is 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole.
What is the SMILES notation for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole?
The canonical SMILES for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccccc6)c6cc7c(cc65)sc5ccccc57)c4)cc32)c1.
What is the InChIKey of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole?
The InChIKey is KETNASIEGIXASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4OS/c1-46(2,3)30-22-23-47-45(24-30)50-39-18-9-7-16-35(39)36-21-20-34(26-40(36)50)51-33-15-11-14-32(25-33)49-29-48(31-12-5-4-6-13-31)41-27-38-37-17-8-10-19-43(37)52-44(38)28-42(41)49/h4-28H,29H2,1-3H3.
What are the key properties of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole?
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole has a molecular weight of 692.89 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole is sourced from PubChem (CID 155794717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).