(Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole

C69H49N3OS2 — CID 145179884

About (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole

(Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole (PubChem CID 145179884) has the molecular formula C69H49N3OS2 and a molecular weight of 1000.31 g/mol. Its IUPAC name is (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole
• PubChem CID: 145179884
• Molecular Formula: C69H49N3OS2
• Molecular Weight: 1000.31 g/mol
• Exact Mass: 999.33
• IUPAC Name: (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole
• SMILES: C/C=C\CS.C1=Cc2c(c3ccccc3n2-c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc3)cc(-c3ccc4oc5cc(-c6ccc7sc8ccccc8c7c6)ccc5c4c3)c2)CC1
• InChI: InChI=1S/C65H41N3OS.C4H8S/c1-2-12-47(13-3-1)67-60-20-10-6-16-51(60)54-37-43(24-29-61(54)67)57-28-23-44(39-66-57)46-32-45(33-48(34-46)68-58-18-8-4-14-49(58)50-15-5-9-19-59(50)68)41-25-30-62-55(35-41)52-27-22-42(38-63(52)69-62)40-26-31-65-56(36-40)53-17-7-11-21-64(53)70-65;1-2-3-4-5/h1-4,6-14,16-39H,5,15H2;2-3,5H,4H2,1H3/b;3-2-
• InChIKey: ZCKGBKGGELIUEA-AHNKWOMYSA-N
• XLogP: 19.51
• TPSA: 35.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.31
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole?

The IUPAC name of (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole (CID 145179884) is (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole.

What is the SMILES notation for (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole?

The canonical SMILES for (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole is C/C=C\CS.C1=Cc2c(c3ccccc3n2-c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc3)cc(-c3ccc4oc5cc(-c6ccc7sc8ccccc8c7c6)ccc5c4c3)c2)CC1.

What is the InChIKey of (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole?

The InChIKey is ZCKGBKGGELIUEA-AHNKWOMYSA-N. The full InChI is InChI=1S/C65H41N3OS.C4H8S/c1-2-12-47(13-3-1)67-60-20-10-6-16-51(60)54-37-43(24-29-61(54)67)57-28-23-44(39-66-57)46-32-45(33-48(34-46)68-58-18-8-4-14-49(58)50-15-5-9-19-59(50)68)41-25-30-62-55(35-41)52-27-22-42(38-63(52)69-62)40-26-31-65-56(36-40)53-17-7-11-21-64(53)70-65;1-2-3-4-5/h1-4,6-14,16-39H,5,15H2;2-3,5H,4H2,1H3/b;3-2-.

What are the key properties of (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole?

(Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole has a molecular weight of 1000.31 g/mol, XLogP of 19.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole is sourced from PubChem (CID 145179884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).