7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane

C94H68BBrN4O2S2 — CID 159991606

IUPAC7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c1ccc3c(ccn3-c3ccccc3)c1n2-c1ccccc1.CC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cccc23)OC1(C)C.c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)c4ccc6c(ccn6-c6ccccc6)c4n5-c4ccccc4)cccc23)cc1
InChIInChI=1S/C44H28N2S.C26H17BrN2.C24H23BO2S/c1-4-12-29(13-5-1)33-18-10-20-36-37-21-11-19-34(44(37)47-43(33)36)30-22-24-41-39(28-30)35-23-25-40-38(26-27-45(40)31-14-6-2-7-15-31)42(35)46(41)32-16-8-3-9-17-32;27-18-11-13-25-23(17-18)21-12-14-24-22(15-16-28(24)19-7-3-1-4-8-19)26(21)29(25)20-9-5-2-6-10-20;1-23(2)24(3,4)27-25(26-23)20-15-9-14-19-18-13-8-12-17(21(18)28-22(19)20)16-10-6-5-7-11-16/h1-28H;1-17H;5-15H,1-4H3
InChIKeyOHACSAHQFGOZPU-UHFFFAOYSA-N
MW1440.45 g/mol
LogP25.94
Rot. Bonds8

About 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane

7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane (PubChem CID 159991606) has the molecular formula C94H68BBrN4O2S2 and a molecular weight of 1440.45 g/mol. Its IUPAC name is 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
PubChem CID159991606
Molecular FormulaC94H68BBrN4O2S2
Molecular Weight1440.45 g/mol
Exact Mass1438.41
IUPAC Name7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c1ccc3c(ccn3-c3ccccc3)c1n2-c1ccccc1.CC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cccc23)OC1(C)C.c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)c4ccc6c(ccn6-c6ccccc6)c4n5-c4ccccc4)cccc23)cc1
InChIInChI=1S/C44H28N2S.C26H17BrN2.C24H23BO2S/c1-4-12-29(13-5-1)33-18-10-20-36-37-21-11-19-34(44(37)47-43(33)36)30-22-24-41-39(28-30)35-23-25-40-38(26-27-45(40)31-14-6-2-7-15-31)42(35)46(41)32-16-8-3-9-17-32;27-18-11-13-25-23(17-18)21-12-14-24-22(15-16-28(24)19-7-3-1-4-8-19)26(21)29(25)20-9-5-2-6-10-20;1-23(2)24(3,4)27-25(26-23)20-15-9-14-19-18-13-8-12-17(21(18)28-22(19)20)16-10-6-5-7-11-16/h1-28H;1-17H;5-15H,1-4H3
InChIKeyOHACSAHQFGOZPU-UHFFFAOYSA-N
XLogP25.94
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.45
LogP ≤ 525.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The IUPAC name of 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane (CID 159991606) is 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)c1ccc3c(ccn3-c3ccccc3)c1n2-c1ccccc1.CC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cccc23)OC1(C)C.c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)c4ccc6c(ccn6-c6ccccc6)c4n5-c4ccccc4)cccc23)cc1.
What is the InChIKey of 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The InChIKey is OHACSAHQFGOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S.C26H17BrN2.C24H23BO2S/c1-4-12-29(13-5-1)33-18-10-20-36-37-21-11-19-34(44(37)47-43(33)36)30-22-24-41-39(28-30)35-23-25-40-38(26-27-45(40)31-14-6-2-7-15-31)42(35)46(41)32-16-8-3-9-17-32;27-18-11-13-25-23(17-18)21-12-14-24-22(15-16-28(24)19-7-3-1-4-8-19)26(21)29(25)20-9-5-2-6-10-20;1-23(2)24(3,4)27-25(26-23)20-15-9-14-19-18-13-8-12-17(21(18)28-22(19)20)16-10-6-5-7-11-16/h1-28H;1-17H;5-15H,1-4H3.
What are the key properties of 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane has a molecular weight of 1440.45 g/mol, XLogP of 25.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159991606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).