5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole

C65H35N7O2S2 — CID 88949817

IUPAC5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
SMILESc1ccc2c(c1)sc1ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7ccc8occc8c7)cc(-c7ccc8occc8c7)n6)c54)n3)cc12
InChIInChI=1S/C65H35N7O2S2/c1-5-13-51-42(9-1)45-21-22-53-60(46-12-2-6-14-52(46)71(53)64-66-49(36-17-23-54-38(31-36)27-29-73-54)35-50(67-64)37-18-24-55-39(32-37)28-30-74-55)61(45)72(51)65-69-62(40-19-25-58-47(33-40)43-10-3-7-15-56(43)75-58)68-63(70-65)41-20-26-59-48(34-41)44-11-4-8-16-57(44)76-59/h1-35H
InChIKeyFZXXYOJGJSPYHS-UHFFFAOYSA-N
MW1010.18 g/mol
LogP17.75
Rot. Bonds6

About 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole

5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole (PubChem CID 88949817) has the molecular formula C65H35N7O2S2 and a molecular weight of 1010.18 g/mol. Its IUPAC name is 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
PubChem CID88949817
Molecular FormulaC65H35N7O2S2
Molecular Weight1010.18 g/mol
Exact Mass1009.23
IUPAC Name5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
SMILESc1ccc2c(c1)sc1ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7ccc8occc8c7)cc(-c7ccc8occc8c7)n6)c54)n3)cc12
InChIInChI=1S/C65H35N7O2S2/c1-5-13-51-42(9-1)45-21-22-53-60(46-12-2-6-14-52(46)71(53)64-66-49(36-17-23-54-38(31-36)27-29-73-54)35-50(67-64)37-18-24-55-39(32-37)28-30-74-55)61(45)72(51)65-69-62(40-19-25-58-47(33-40)43-10-3-7-15-56(43)75-58)68-63(70-65)41-20-26-59-48(34-41)44-11-4-8-16-57(44)76-59/h1-35H
InChIKeyFZXXYOJGJSPYHS-UHFFFAOYSA-N
XLogP17.75
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.18
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The IUPAC name of 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole (CID 88949817) is 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The canonical SMILES for 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole is c1ccc2c(c1)sc1ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7ccc8occc8c7)cc(-c7ccc8occc8c7)n6)c54)n3)cc12.
What is the InChIKey of 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The InChIKey is FZXXYOJGJSPYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H35N7O2S2/c1-5-13-51-42(9-1)45-21-22-53-60(46-12-2-6-14-52(46)71(53)64-66-49(36-17-23-54-38(31-36)27-29-73-54)35-50(67-64)37-18-24-55-39(32-37)28-30-74-55)61(45)72(51)65-69-62(40-19-25-58-47(33-40)43-10-3-7-15-56(43)75-58)68-63(70-65)41-20-26-59-48(34-41)44-11-4-8-16-57(44)76-59/h1-35H.
What are the key properties of 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole has a molecular weight of 1010.18 g/mol, XLogP of 17.75, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(1-benzofuran-5-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole is sourced from PubChem (CID 88949817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).