8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C74H42N8S2 — CID 138493505

IUPAC8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5)cc4c3n2)cc1
InChIInChI=1S/C74H42N8S2/c1-2-16-43(17-3-1)72-77-69-57-39-45(31-37-67(57)84-71(69)74(78-72)82-62-28-14-7-21-51(62)54-35-32-46(41-65(54)82)79-58-24-10-4-18-48(58)49-19-5-11-25-59(49)79)44-30-36-63-56(38-44)52-22-8-12-26-60(52)80(63)47-33-34-53-50-20-6-13-27-61(50)81(64(53)40-47)73-70-68(75-42-76-73)55-23-9-15-29-66(55)83-70/h1-42H
InChIKeyVXLBLWXQTAIZHD-UHFFFAOYSA-N
MW1107.34 g/mol
LogP19.72
Rot. Bonds6

About 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 138493505) has the molecular formula C74H42N8S2 and a molecular weight of 1107.34 g/mol. Its IUPAC name is 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID138493505
Molecular FormulaC74H42N8S2
Molecular Weight1107.34 g/mol
Exact Mass1106.30
IUPAC Name8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5)cc4c3n2)cc1
InChIInChI=1S/C74H42N8S2/c1-2-16-43(17-3-1)72-77-69-57-39-45(31-37-67(57)84-71(69)74(78-72)82-62-28-14-7-21-51(62)54-35-32-46(41-65(54)82)79-58-24-10-4-18-48(58)49-19-5-11-25-59(49)79)44-30-36-63-56(38-44)52-22-8-12-26-60(52)80(63)47-33-34-53-50-20-6-13-27-61(50)81(64(53)40-47)73-70-68(75-42-76-73)55-23-9-15-29-66(55)83-70/h1-42H
InChIKeyVXLBLWXQTAIZHD-UHFFFAOYSA-N
XLogP19.72
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.34
LogP ≤ 519.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 138493505) is 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5)cc4c3n2)cc1.
What is the InChIKey of 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VXLBLWXQTAIZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N8S2/c1-2-16-43(17-3-1)72-77-69-57-39-45(31-37-67(57)84-71(69)74(78-72)82-62-28-14-7-21-51(62)54-35-32-46(41-65(54)82)79-58-24-10-4-18-48(58)49-19-5-11-25-59(49)79)44-30-36-63-56(38-44)52-22-8-12-26-60(52)80(63)47-33-34-53-50-20-6-13-27-61(50)81(64(53)40-47)73-70-68(75-42-76-73)55-23-9-15-29-66(55)83-70/h1-42H.
What are the key properties of 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1107.34 g/mol, XLogP of 19.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[9-[9-([1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-2-yl]carbazol-3-yl]-4-(2-carbazol-9-ylcarbazol-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 138493505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).