3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole

C78H46N4S2 — CID 58099804

IUPAC3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccc(-n6c7ccccc7c7cc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8sc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)ccc76)cc45)ccc32)cc1
InChIInChI=1S/C78H46N4S2/c1-2-17-49(18-3-1)79-71-31-14-8-23-58(71)62-41-47(33-37-73(62)79)53-25-16-26-60-64-43-50(35-39-75(64)83-77(53)60)81-72-32-15-9-24-59(72)63-42-48(34-38-74(63)81)61-45-52(82-69-29-12-6-21-56(69)57-22-7-13-30-70(57)82)46-66-65-44-51(36-40-76(65)84-78(61)66)80-67-27-10-4-19-54(67)55-20-5-11-28-68(55)80/h1-46H
InChIKeyKPMWDICAFKJBPX-UHFFFAOYSA-N
MW1103.39 g/mol
LogP22.14
Rot. Bonds6

About 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole

3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 58099804) has the molecular formula C78H46N4S2 and a molecular weight of 1103.39 g/mol. Its IUPAC name is 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole
PubChem CID58099804
Molecular FormulaC78H46N4S2
Molecular Weight1103.39 g/mol
Exact Mass1102.32
IUPAC Name3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccc(-n6c7ccccc7c7cc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8sc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)ccc76)cc45)ccc32)cc1
InChIInChI=1S/C78H46N4S2/c1-2-17-49(18-3-1)79-71-31-14-8-23-58(71)62-41-47(33-37-73(62)79)53-25-16-26-60-64-43-50(35-39-75(64)83-77(53)60)81-72-32-15-9-24-59(72)63-42-48(34-38-74(63)81)61-45-52(82-69-29-12-6-21-56(69)57-22-7-13-30-70(57)82)46-66-65-44-51(36-40-76(65)84-78(61)66)80-67-27-10-4-19-54(67)55-20-5-11-28-68(55)80/h1-46H
InChIKeyKPMWDICAFKJBPX-UHFFFAOYSA-N
XLogP22.14
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.39
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole (CID 58099804) is 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccc(-n6c7ccccc7c7cc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc9c8sc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)ccc76)cc45)ccc32)cc1.
What is the InChIKey of 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is KPMWDICAFKJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N4S2/c1-2-17-49(18-3-1)79-71-31-14-8-23-58(71)62-41-47(33-37-73(62)79)53-25-16-26-60-64-43-50(35-39-75(64)83-77(53)60)81-72-32-15-9-24-59(72)63-42-48(34-38-74(63)81)61-45-52(82-69-29-12-6-21-56(69)57-22-7-13-30-70(57)82)46-66-65-44-51(36-40-76(65)84-78(61)66)80-67-27-10-4-19-54(67)55-20-5-11-28-68(55)80/h1-46H.
What are the key properties of 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole?
3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 1103.39 g/mol, XLogP of 22.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,8-di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 58099804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).