9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

C99H58N4S3 — CID 126632444

IUPAC9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-88-72(22-1)81-51-59(62-37-43-97-84(54-62)75-25-4-10-31-94(75)104-97)34-40-91(81)101(88)68-19-13-16-65(48-68)71-46-47-100-87-58-79(67-18-15-21-70(50-67)103-90-30-9-3-24-74(90)83-53-61(36-42-93(83)103)64-39-45-99-86(56-64)77-27-6-12-33-96(77)106-99)78(57-80(71)87)66-17-14-20-69(49-66)102-89-29-8-2-23-73(89)82-52-60(35-41-92(82)102)63-38-44-98-85(55-63)76-26-5-11-32-95(76)105-98/h1-58H
InChIKeyXFIPTVISWOVDKO-UHFFFAOYSA-N
MW1399.78 g/mol
LogP28.63
Rot. Bonds9

About 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (PubChem CID 126632444) has the molecular formula C99H58N4S3 and a molecular weight of 1399.78 g/mol. Its IUPAC name is 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
PubChem CID126632444
Molecular FormulaC99H58N4S3
Molecular Weight1399.78 g/mol
Exact Mass1398.38
IUPAC Name9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-88-72(22-1)81-51-59(62-37-43-97-84(54-62)75-25-4-10-31-94(75)104-97)34-40-91(81)101(88)68-19-13-16-65(48-68)71-46-47-100-87-58-79(67-18-15-21-70(50-67)103-90-30-9-3-24-74(90)83-53-61(36-42-93(83)103)64-39-45-99-86(56-64)77-27-6-12-33-96(77)106-99)78(57-80(71)87)66-17-14-20-69(49-66)102-89-29-8-2-23-73(89)82-52-60(35-41-92(82)102)63-38-44-98-85(55-63)76-26-5-11-32-95(76)105-98/h1-58H
InChIKeyXFIPTVISWOVDKO-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-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (CID 126632444) is 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is c1cc(-c2cc3nccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The InChIKey is XFIPTVISWOVDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H58N4S3/c1-7-28-88-72(22-1)81-51-59(62-37-43-97-84(54-62)75-25-4-10-31-94(75)104-97)34-40-91(81)101(88)68-19-13-16-65(48-68)71-46-47-100-87-58-79(67-18-15-21-70(50-67)103-90-30-9-3-24-74(90)83-53-61(36-42-93(83)103)64-39-45-99-86(56-64)77-27-6-12-33-96(77)106-99)78(57-80(71)87)66-17-14-20-69(49-66)102-89-29-8-2-23-73(89)82-52-60(35-41-92(82)102)63-38-44-98-85(55-63)76-26-5-11-32-95(76)105-98/h1-58H.
What are the key properties of 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-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-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 126632444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).