9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

C99H58N4S3 — CID 126632448

IUPAC9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2ccc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3c2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-86-73(22-1)79-53-59(62-37-45-95-82(56-62)76-25-4-10-31-92(76)104-95)34-42-89(79)101(86)68-19-13-16-65(50-68)71-40-41-85-99(98(71)67-18-15-21-70(52-67)103-88-30-9-3-24-75(88)81-55-61(36-44-91(81)103)64-39-47-97-84(58-64)78-27-6-12-33-94(78)106-97)72(48-49-100-85)66-17-14-20-69(51-66)102-87-29-8-2-23-74(87)80-54-60(35-43-90(80)102)63-38-46-96-83(57-63)77-26-5-11-32-93(77)105-96/h1-58H
InChIKeyIIQSPTBXSZQURU-UHFFFAOYSA-N
MW1399.78 g/mol
LogP28.63
Rot. Bonds9

About 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (PubChem CID 126632448) has the molecular formula C99H58N4S3 and a molecular weight of 1399.78 g/mol. Its IUPAC name is 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
PubChem CID126632448
Molecular FormulaC99H58N4S3
Molecular Weight1399.78 g/mol
Exact Mass1398.38
IUPAC Name9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2ccc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3c2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-86-73(22-1)79-53-59(62-37-45-95-82(56-62)76-25-4-10-31-92(76)104-95)34-42-89(79)101(86)68-19-13-16-65(50-68)71-40-41-85-99(98(71)67-18-15-21-70(52-67)103-88-30-9-3-24-75(88)81-55-61(36-44-91(81)103)64-39-47-97-84(58-64)78-27-6-12-33-94(78)106-97)72(48-49-100-85)66-17-14-20-69(51-66)102-87-29-8-2-23-74(87)80-54-60(35-43-90(80)102)63-38-46-96-83(57-63)77-26-5-11-32-93(77)105-96/h1-58H
InChIKeyIIQSPTBXSZQURU-UHFFFAOYSA-N
XLogP28.63
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.78
LogP ≤ 528.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (CID 126632448) is 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is c1cc(-c2ccc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3c2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The InChIKey is IIQSPTBXSZQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H58N4S3/c1-7-28-86-73(22-1)79-53-59(62-37-45-95-82(56-62)76-25-4-10-31-92(76)104-95)34-42-89(79)101(86)68-19-13-16-65(50-68)71-40-41-85-99(98(71)67-18-15-21-70(52-67)103-88-30-9-3-24-75(88)81-55-61(36-44-91(81)103)64-39-47-97-84(58-64)78-27-6-12-33-94(78)106-97)72(48-49-100-85)66-17-14-20-69(51-66)102-87-29-8-2-23-74(87)80-54-60(35-43-90(80)102)63-38-46-96-83(57-63)77-26-5-11-32-93(77)105-96/h1-58H.
What are the key properties of 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole has a molecular weight of 1399.78 g/mol, XLogP of 28.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4,5-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 126632448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).