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

C98H57N5S3 — CID 126632439

IUPAC9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc3nncc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C98H57N5S3/c1-7-28-87-70(22-1)79-49-58(61-37-43-96-82(52-61)73-25-4-10-31-93(73)104-96)34-40-90(79)101(87)67-19-13-16-64(46-67)76-55-78-85(66-18-15-21-69(48-66)103-89-30-9-3-24-72(89)81-51-60(36-42-92(81)103)63-39-45-98-84(54-63)75-27-6-12-33-95(75)106-98)57-99-100-86(78)56-77(76)65-17-14-20-68(47-65)102-88-29-8-2-23-71(88)80-50-59(35-41-91(80)102)62-38-44-97-83(53-62)74-26-5-11-32-94(74)105-97/h1-57H
InChIKeyZRKNCKBEDMHQGP-UHFFFAOYSA-N
MW1400.77 g/mol
LogP28.03
Rot. Bonds9

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

9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (PubChem CID 126632439) has the molecular formula C98H57N5S3 and a molecular weight of 1400.77 g/mol. Its IUPAC name is 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
PubChem CID126632439
Molecular FormulaC98H57N5S3
Molecular Weight1400.77 g/mol
Exact Mass1399.38
IUPAC Name9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2cc3nncc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c4)c3cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C98H57N5S3/c1-7-28-87-70(22-1)79-49-58(61-37-43-96-82(52-61)73-25-4-10-31-93(73)104-96)34-40-90(79)101(87)67-19-13-16-64(46-67)76-55-78-85(66-18-15-21-69(48-66)103-89-30-9-3-24-72(89)81-51-60(36-42-92(81)103)63-39-45-98-84(54-63)75-27-6-12-33-95(75)106-98)57-99-100-86(78)56-77(76)65-17-14-20-68(47-65)102-88-29-8-2-23-71(88)80-50-59(35-41-91(80)102)62-38-44-97-83(53-62)74-26-5-11-32-94(74)105-97/h1-57H
InChIKeyZRKNCKBEDMHQGP-UHFFFAOYSA-N
XLogP28.03
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.77
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole (CID 126632439) is 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-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]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is c1cc(-c2cc3nncc(-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]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
The InChIKey is ZRKNCKBEDMHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H57N5S3/c1-7-28-87-70(22-1)79-49-58(61-37-43-96-82(52-61)73-25-4-10-31-93(73)104-96)34-40-90(79)101(87)67-19-13-16-64(46-67)76-55-78-85(66-18-15-21-69(48-66)103-89-30-9-3-24-72(89)81-51-60(36-42-92(81)103)63-39-45-98-84(54-63)75-27-6-12-33-95(75)106-98)57-99-100-86(78)56-77(76)65-17-14-20-68(47-65)102-88-29-8-2-23-71(88)80-50-59(35-41-91(80)102)62-38-44-97-83(53-62)74-26-5-11-32-94(74)105-97/h1-57H.
What are the key properties of 9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole?
9-[3-[4,6-bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole has a molecular weight of 1400.77 g/mol, XLogP of 28.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]cinnolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 126632439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).