11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

C94H56N6OS — CID 121444274

IUPAC11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1
InChIInChI=1S/C94H56N6OS/c1-2-18-64(19-3-1)97-82-27-10-4-21-68(82)74-50-59(37-45-86(74)97)60-39-47-88-76(51-60)70-23-6-13-30-85(70)100(88)67-20-16-17-63(49-67)94-95-80(56-81(96-94)58-35-43-66(44-36-58)99-84-29-12-7-24-71(84)77-55-93-79(54-89(77)99)73-26-9-15-32-92(73)102-93)57-33-41-65(42-34-57)98-83-28-11-5-22-69(83)75-52-61(38-46-87(75)98)62-40-48-91-78(53-62)72-25-8-14-31-90(72)101-91/h1-56H
InChIKeySYVSXCYONWMPNK-UHFFFAOYSA-N
MW1317.59 g/mol
LogP25.47
Rot. Bonds9

About 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 121444274) has the molecular formula C94H56N6OS and a molecular weight of 1317.59 g/mol. Its IUPAC name is 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID121444274
Molecular FormulaC94H56N6OS
Molecular Weight1317.59 g/mol
Exact Mass1316.42
IUPAC Name11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1
InChIInChI=1S/C94H56N6OS/c1-2-18-64(19-3-1)97-82-27-10-4-21-68(82)74-50-59(37-45-86(74)97)60-39-47-88-76(51-60)70-23-6-13-30-85(70)100(88)67-20-16-17-63(49-67)94-95-80(56-81(96-94)58-35-43-66(44-36-58)99-84-29-12-7-24-71(84)77-55-93-79(54-89(77)99)73-26-9-15-32-92(73)102-93)57-33-41-65(42-34-57)98-83-28-11-5-22-69(83)75-52-61(38-46-87(75)98)62-40-48-91-78(53-62)72-25-8-14-31-90(72)101-91/h1-56H
InChIKeySYVSXCYONWMPNK-UHFFFAOYSA-N
XLogP25.47
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.59
LogP ≤ 525.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 121444274) is 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1.
What is the InChIKey of 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is SYVSXCYONWMPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H56N6OS/c1-2-18-64(19-3-1)97-82-27-10-4-21-68(82)74-50-59(37-45-86(74)97)60-39-47-88-76(51-60)70-23-6-13-30-85(70)100(88)67-20-16-17-63(49-67)94-95-80(56-81(96-94)58-35-43-66(44-36-58)99-84-29-12-7-24-71(84)77-55-93-79(54-89(77)99)73-26-9-15-32-92(73)102-93)57-33-41-65(42-34-57)98-83-28-11-5-22-69(83)75-52-61(38-46-87(75)98)62-40-48-91-78(53-62)72-25-8-14-31-90(72)101-91/h1-56H.
What are the key properties of 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 1317.59 g/mol, XLogP of 25.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 121444274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).