7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole

C123H71N7O2S2 — CID 154939187

IUPAC7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cc6sc7ccccc7c6c6c5c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4Oc4c(-c5ccc6c7ccc8sc9ccccc9c8c7n(-c7ccc8c(c7)-c7ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc7C87c8ccccc8Oc8ccccc87)c6c5)cccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C123H71N7O2S2/c1-6-29-72(30-7-1)101-71-102(125-118(124-101)73-31-8-2-9-32-73)78-56-62-94-91(66-78)90-65-76(89-70-111-114(88-41-18-27-52-109(88)134-111)116-112(89)86-39-16-22-47-103(86)129(116)80-37-14-5-15-38-80)55-61-93(90)122(94)98-45-21-25-50-107(98)132-117-82(42-28-46-99(117)122)77-53-59-84-85-60-64-110-113(87-40-17-26-51-108(87)133-110)115(85)130(104(84)68-77)81-57-63-95-92(69-81)83-58-54-79(67-100(83)123(95)96-43-19-23-48-105(96)131-106-49-24-20-44-97(106)123)121-127-119(74-33-10-3-11-34-74)126-120(128-121)75-35-12-4-13-36-75/h1-71H
InChIKeyDEVOOHGTJADZOO-UHFFFAOYSA-N
MW1743.10 g/mol
LogP31.87
Rot. Bonds10

About 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole

7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 154939187) has the molecular formula C123H71N7O2S2 and a molecular weight of 1743.10 g/mol. Its IUPAC name is 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID154939187
Molecular FormulaC123H71N7O2S2
Molecular Weight1743.10 g/mol
Exact Mass1741.51
IUPAC Name7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cc6sc7ccccc7c6c6c5c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4Oc4c(-c5ccc6c7ccc8sc9ccccc9c8c7n(-c7ccc8c(c7)-c7ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc7C87c8ccccc8Oc8ccccc87)c6c5)cccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C123H71N7O2S2/c1-6-29-72(30-7-1)101-71-102(125-118(124-101)73-31-8-2-9-32-73)78-56-62-94-91(66-78)90-65-76(89-70-111-114(88-41-18-27-52-109(88)134-111)116-112(89)86-39-16-22-47-103(86)129(116)80-37-14-5-15-38-80)55-61-93(90)122(94)98-45-21-25-50-107(98)132-117-82(42-28-46-99(117)122)77-53-59-84-85-60-64-110-113(87-40-17-26-51-108(87)133-110)115(85)130(104(84)68-77)81-57-63-95-92(69-81)83-58-54-79(67-100(83)123(95)96-43-19-23-48-105(96)131-106-49-24-20-44-97(106)123)121-127-119(74-33-10-3-11-34-74)126-120(128-121)75-35-12-4-13-36-75/h1-71H
InChIKeyDEVOOHGTJADZOO-UHFFFAOYSA-N
XLogP31.87
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.10
LogP ≤ 531.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 154939187) is 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cc6sc7ccccc7c6c6c5c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4Oc4c(-c5ccc6c7ccc8sc9ccccc9c8c7n(-c7ccc8c(c7)-c7ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc7C87c8ccccc8Oc8ccccc87)c6c5)cccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is DEVOOHGTJADZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H71N7O2S2/c1-6-29-72(30-7-1)101-71-102(125-118(124-101)73-31-8-2-9-32-73)78-56-62-94-91(66-78)90-65-76(89-70-111-114(88-41-18-27-52-109(88)134-111)116-112(89)86-39-16-22-47-103(86)129(116)80-37-14-5-15-38-80)55-61-93(90)122(94)98-45-21-25-50-107(98)132-117-82(42-28-46-99(117)122)77-53-59-84-85-60-64-110-113(87-40-17-26-51-108(87)133-110)115(85)130(104(84)68-77)81-57-63-95-92(69-81)83-58-54-79(67-100(83)123(95)96-43-19-23-48-105(96)131-106-49-24-20-44-97(106)123)121-127-119(74-33-10-3-11-34-74)126-120(128-121)75-35-12-4-13-36-75/h1-71H.
What are the key properties of 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 1743.10 g/mol, XLogP of 31.87, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2,6-diphenylpyrimidin-4-yl)-4'-[12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-[1]benzothiolo[3,2-a]carbazol-10-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 154939187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).