7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C61H47N3S2 — CID 118941277

About 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118941277) has the molecular formula C61H47N3S2 and a molecular weight of 886.20 g/mol. Its IUPAC name is 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 118941277
• Molecular Formula: C61H47N3S2
• Molecular Weight: 886.20 g/mol
• Exact Mass: 885.32
• IUPAC Name: 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC(C)(C)c1cc2c(c3ccccc3n2-c2cccc(-c3cncc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7c(C(C)(C)C)cc65)c4)c3)c2)c2sc3ccccc3c12
• InChI: InChI=1S/C61H47N3S2/c1-60(2,3)46-32-50-56(58-54(46)44-23-9-13-27-52(44)65-58)42-21-7-11-25-48(42)63(50)40-19-15-17-36(30-40)38-29-39(35-62-34-38)37-18-16-20-41(31-37)64-49-26-12-8-22-43(49)57-51(64)33-47(61(4,5)6)55-45-24-10-14-28-53(45)66-59(55)57/h7-35H,1-6H3
• InChIKey: UGNLUHHJDKVRQF-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 22.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.20
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 118941277) is 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(C)c1cc2c(c3ccccc3n2-c2cccc(-c3cncc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7c(C(C)(C)C)cc65)c4)c3)c2)c2sc3ccccc3c12.

What is the InChIKey of 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is UGNLUHHJDKVRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N3S2/c1-60(2,3)46-32-50-56(58-54(46)44-23-9-13-27-52(44)65-58)42-21-7-11-25-48(42)63(50)40-19-15-17-36(30-40)38-29-39(35-62-34-38)37-18-16-20-41(31-37)64-49-26-12-8-22-43(49)57-51(64)33-47(61(4,5)6)55-45-24-10-14-28-53(45)66-59(55)57/h7-35H,1-6H3.

What are the key properties of 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 886.20 g/mol, XLogP of 17.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-5-[3-[5-[3-(7-tert-butyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118941277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).