2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine

C131H117B3F5N3OS5 — CID 157488041

IUPAC2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C(C)(C)C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2.CCCCCCc1ccc2c(c1)-c1cc(N3c4ccccc4C(C)(C)c4ccccc43)cc3c1B(S2)Sc1ccc(CCCCCC)cc1-3.COc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1ccc2c(c1)-c1ccccc1SB2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C51H44BNS2.C45H48BNS2.C35H25BF5NOS/c1-49(2,3)35-25-27-44-42(29-35)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)43-30-36(50(4,5)6)26-28-45(43)53(44)37-31-40-38-21-13-15-23-46(38)54-52-48(40)41(32-37)39-22-14-16-24-47(39)55-52;1-5-7-9-11-17-31-23-25-42-34(27-31)36-29-33(47-40-21-15-13-19-38(40)45(3,4)39-20-14-16-22-41(39)47)30-37-35-28-32(18-12-10-8-6-2)24-26-43(35)49-46(48-42)44(36)37;1-18-9-13-26-23(15-18)35(2,3)24-17-20(43-4)11-14-27(24)42(26)19-10-12-25-22(16-19)21-7-5-6-8-28(21)44-36(25)29-30(37)32(39)34(41)33(40)31(29)38/h7-32H,1-6H3;13-16,19-30H,5-12,17-18H2,1-4H3;5-17H,1-4H3
InChIKeyBWYFIJNKFNDCSX-UHFFFAOYSA-N
MW2037.16 g/mol
LogP35.66
Rot. Bonds17

About 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine

2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine (PubChem CID 157488041) has the molecular formula C131H117B3F5N3OS5 and a molecular weight of 2037.16 g/mol. Its IUPAC name is 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine.

Molecular Properties

Compound Name2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine
PubChem CID157488041
Molecular FormulaC131H117B3F5N3OS5
Molecular Weight2037.16 g/mol
Exact Mass2035.80
IUPAC Name2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C(C)(C)C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2.CCCCCCc1ccc2c(c1)-c1cc(N3c4ccccc4C(C)(C)c4ccccc43)cc3c1B(S2)Sc1ccc(CCCCCC)cc1-3.COc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1ccc2c(c1)-c1ccccc1SB2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C51H44BNS2.C45H48BNS2.C35H25BF5NOS/c1-49(2,3)35-25-27-44-42(29-35)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)43-30-36(50(4,5)6)26-28-45(43)53(44)37-31-40-38-21-13-15-23-46(38)54-52-48(40)41(32-37)39-22-14-16-24-47(39)55-52;1-5-7-9-11-17-31-23-25-42-34(27-31)36-29-33(47-40-21-15-13-19-38(40)45(3,4)39-20-14-16-22-41(39)47)30-37-35-28-32(18-12-10-8-6-2)24-26-43(35)49-46(48-42)44(36)37;1-18-9-13-26-23(15-18)35(2,3)24-17-20(43-4)11-14-27(24)42(26)19-10-12-25-22(16-19)21-7-5-6-8-28(21)44-36(25)29-30(37)32(39)34(41)33(40)31(29)38/h7-32H,1-6H3;13-16,19-30H,5-12,17-18H2,1-4H3;5-17H,1-4H3
InChIKeyBWYFIJNKFNDCSX-UHFFFAOYSA-N
XLogP35.66
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002037.16
LogP ≤ 535.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine with MolForge

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Related Compounds

10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine;5-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline;10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine
CID 157182655
12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 89181793
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;8,12,16,16,20,24-hexamethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;methane;8,16,16,24-tetramethyl-5,5,12,20,27,27-hexakis-phenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 159857765
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
2-tert-butyl-10-[7'-(2-tert-butyl-9,9-dimethylacridin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-9-ethyl-9-methylacridine
CID 144530914
9-(5-tert-butyl-2-methoxyphenyl)-9,10-diphenylacridine
CID 68542724
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;10-(2'-fluoro-7,7'-diphenyl-9,9'-spirobi[fluorene]-2-yl)-9,9-dimethylacridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159221701
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)acridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159439505
9,9-diphenylfluorene;ethane;1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;toluene;2,9,9-trimethyl-10-phenylacridine
CID 162115764
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
CID 160797935

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine?
The IUPAC name of 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine (CID 157488041) is 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine.
What is the SMILES notation for 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine?
The canonical SMILES for 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine is CC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C(C)(C)C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2.CCCCCCc1ccc2c(c1)-c1cc(N3c4ccccc4C(C)(C)c4ccccc43)cc3c1B(S2)Sc1ccc(CCCCCC)cc1-3.COc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1ccc2c(c1)-c1ccccc1SB2c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine?
The InChIKey is BWYFIJNKFNDCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BNS2.C45H48BNS2.C35H25BF5NOS/c1-49(2,3)35-25-27-44-42(29-35)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)43-30-36(50(4,5)6)26-28-45(43)53(44)37-31-40-38-21-13-15-23-46(38)54-52-48(40)41(32-37)39-22-14-16-24-47(39)55-52;1-5-7-9-11-17-31-23-25-42-34(27-31)36-29-33(47-40-21-15-13-19-38(40)45(3,4)39-20-14-16-22-41(39)47)30-37-35-28-32(18-12-10-8-6-2)24-26-43(35)49-46(48-42)44(36)37;1-18-9-13-26-23(15-18)35(2,3)24-17-20(43-4)11-14-27(24)42(26)19-10-12-25-22(16-19)21-7-5-6-8-28(21)44-36(25)29-30(37)32(39)34(41)33(40)31(29)38/h7-32H,1-6H3;13-16,19-30H,5-12,17-18H2,1-4H3;5-17H,1-4H3.
What are the key properties of 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine?
2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine has a molecular weight of 2037.16 g/mol, XLogP of 35.66, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-diphenylacridine;10-(6,16-dihexyl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)-9,9-dimethylacridine;2-methoxy-7,9,9-trimethyl-10-[6-(2,3,4,5,6-pentafluorophenyl)benzo[c][1,2]benzothiaborinin-9-yl]acridine is sourced from PubChem (CID 157488041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).