12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane

C94H69BBrN4O7PS4 — CID 157462199

IUPAC12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane
SMILESC1CCOC1.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)sc1ccccc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3sc21.c1ccc2c(c1)[nH]c1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C18H11NO2S.2C18H11NS.C18H15P.C12H9BO2S.C6H4BrNO2.C4H8O/c20-19(21)16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)22-18(15)11-12;1-3-7-15-11(5-1)13-10-18-14(9-16(13)19-15)12-6-2-4-8-17(12)20-18;1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;7-5-3-1-2-4-6(5)8(9)10;1-2-4-5-3-1/h1-11H;2*1-10,19H;1-15H;1-7,14-15H;1-4H;1-4H2
InChIKeyBUBABOZMBOAMTA-UHFFFAOYSA-N
MW1616.56 g/mol
LogP25.34
Rot. Bonds7

About 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane

12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane (PubChem CID 157462199) has the molecular formula C94H69BBrN4O7PS4 and a molecular weight of 1616.56 g/mol. Its IUPAC name is 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane.

Molecular Properties

Compound Name12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane
PubChem CID157462199
Molecular FormulaC94H69BBrN4O7PS4
Molecular Weight1616.56 g/mol
Exact Mass1614.31
IUPAC Name12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane
SMILESC1CCOC1.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)sc1ccccc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3sc21.c1ccc2c(c1)[nH]c1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C18H11NO2S.2C18H11NS.C18H15P.C12H9BO2S.C6H4BrNO2.C4H8O/c20-19(21)16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)22-18(15)11-12;1-3-7-15-11(5-1)13-10-18-14(9-16(13)19-15)12-6-2-4-8-17(12)20-18;1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;7-5-3-1-2-4-6(5)8(9)10;1-2-4-5-3-1/h1-11H;2*1-10,19H;1-15H;1-7,14-15H;1-4H;1-4H2
InChIKeyBUBABOZMBOAMTA-UHFFFAOYSA-N
XLogP25.34
TPSA167.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.56
LogP ≤ 525.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane with MolForge

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Related Compounds

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CID 167563663
2-bromo-9H-fluorene;3-bromo-9H-fluorene;1-bromo-2-nitrobenzene;2-bromo-9-phenylcarbazole;1-(4-bromophenyl)-2-nitrobenzene;2-(9H-carbazol-3-yl)-9-phenylcarbazole;9H-fluorene;1-nitro-2-phenylbenzene;(9-phenylcarbazol-2-yl)boronic acid
CID 161079366
1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane
CID 159889199
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
1-bromo-4-(4-iodophenyl)benzene;1-bromo-2-nitrobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;9H-fluorene;1-nitro-2-phenylbenzene;phenylboronic acid;triphenylphosphane
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CID 142468905
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CID 129277402
6-(2-nitrophenyl)-1-phenylindole;1-phenyl-10H-pyrrolo[2,3-a]carbazole;3-phenyl-9H-pyrrolo[3,2-b]carbazole
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(7-phenyldibenzothiophen-2-yl)boronic acid
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CID 159158265

Frequently Asked Questions

What is the IUPAC name of 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane?
The IUPAC name of 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane (CID 157462199) is 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane.
What is the SMILES notation for 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane?
The canonical SMILES for 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane is C1CCOC1.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)sc1ccccc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3sc21.c1ccc2c(c1)[nH]c1cc3c(cc12)sc1ccccc13.
What is the InChIKey of 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane?
The InChIKey is BUBABOZMBOAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2S.2C18H11NS.C18H15P.C12H9BO2S.C6H4BrNO2.C4H8O/c20-19(21)16-7-3-1-5-13(16)12-9-10-15-14-6-2-4-8-17(14)22-18(15)11-12;1-3-7-15-11(5-1)13-10-18-14(9-16(13)19-15)12-6-2-4-8-17(12)20-18;1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;7-5-3-1-2-4-6(5)8(9)10;1-2-4-5-3-1/h1-11H;2*1-10,19H;1-15H;1-7,14-15H;1-4H;1-4H2.
What are the key properties of 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane?
12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane has a molecular weight of 1616.56 g/mol, XLogP of 25.34, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12H-[1]benzothiolo[2,3-a]carbazole;11H-[1]benzothiolo[3,2-b]carbazole;1-bromo-2-nitrobenzene;dibenzothiophen-3-ylboronic acid;3-(2-nitrophenyl)dibenzothiophene;oxolane;triphenylphosphane is sourced from PubChem (CID 157462199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).