9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

C99H58N4S3 — CID 126632449

IUPAC9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)c3)c3c(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)ccnc3c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-87-73(22-1)80-51-60(63-37-43-96-83(54-63)76-25-4-10-31-93(76)104-96)34-40-90(80)101(87)69-19-13-16-59(48-69)68-57-79(67-18-15-21-71(50-67)103-89-30-9-3-24-75(89)82-53-62(36-42-92(82)103)65-39-45-98-85(56-65)78-27-6-12-33-95(78)106-98)99-72(46-47-100-86(99)58-68)66-17-14-20-70(49-66)102-88-29-8-2-23-74(88)81-52-61(35-41-91(81)102)64-38-44-97-84(55-64)77-26-5-11-32-94(77)105-97/h1-58H
InChIKeyLQBABNZBDGSUDR-UHFFFAOYSA-N
MW1399.78 g/mol
LogP28.63
Rot. Bonds9

About 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole

9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (PubChem CID 126632449) has the molecular formula C99H58N4S3 and a molecular weight of 1399.78 g/mol. Its IUPAC name is 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
PubChem CID126632449
Molecular FormulaC99H58N4S3
Molecular Weight1399.78 g/mol
Exact Mass1398.38
IUPAC Name9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)c3)c3c(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)ccnc3c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C99H58N4S3/c1-7-28-87-73(22-1)80-51-60(63-37-43-96-83(54-63)76-25-4-10-31-93(76)104-96)34-40-90(80)101(87)69-19-13-16-59(48-69)68-57-79(67-18-15-21-71(50-67)103-89-30-9-3-24-75(89)82-53-62(36-42-92(82)103)65-39-45-98-85(56-65)78-27-6-12-33-95(78)106-98)99-72(46-47-100-86(99)58-68)66-17-14-20-70(49-66)102-88-29-8-2-23-74(88)81-52-61(35-41-91(81)102)64-38-44-97-84(55-64)77-26-5-11-32-94(77)105-97/h1-58H
InChIKeyLQBABNZBDGSUDR-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-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (CID 126632449) is 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)c3)c3c(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)ccnc3c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The InChIKey is LQBABNZBDGSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H58N4S3/c1-7-28-87-73(22-1)80-51-60(63-37-43-96-83(54-63)76-25-4-10-31-93(76)104-96)34-40-90(80)101(87)69-19-13-16-59(48-69)68-57-79(67-18-15-21-71(50-67)103-89-30-9-3-24-75(89)82-53-62(36-42-92(82)103)65-39-45-98-85(56-65)78-27-6-12-33-95(78)106-98)99-72(46-47-100-86(99)58-68)66-17-14-20-70(49-66)102-88-29-8-2-23-74(88)81-52-61(35-41-91(81)102)64-38-44-97-84(55-64)77-26-5-11-32-94(77)105-97/h1-58H.
What are the key properties of 9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
9-[3-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-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-[4,7-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 126632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).