5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole

C104H85BN6S2 — CID 171444017

IUPAC5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1cc(-c2cccc(C(C)(C)C)n2)c(N2c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)ccc3B3c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(C(C)(C)C)n2)c1
InChIInChI=1S/C104H85BN6S2/c1-101(2,3)64-56-76(80-40-28-46-92(106-80)103(7,8)9)98(77(57-64)81-41-29-47-93(107-81)104(10,11)12)111-87-61-67(109-83-43-24-20-37-75(83)95-85(109)55-51-73-71-35-22-26-45-91(71)113-100(73)95)49-53-79(87)105-78-52-48-66(108-82-42-23-19-36-74(82)94-84(108)54-50-72-70-34-21-25-44-90(70)112-99(72)94)60-86(78)110(88-58-65(102(4,5)6)59-89(111)96(88)105)97-68(62-30-15-13-16-31-62)38-27-39-69(97)63-32-17-14-18-33-63/h13-61H,1-12H3
InChIKeyAJRNXFGFSPJRSA-UHFFFAOYSA-N
MW1493.81 g/mol
LogP27.35
Rot. Bonds8

About 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole

5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 171444017) has the molecular formula C104H85BN6S2 and a molecular weight of 1493.81 g/mol. Its IUPAC name is 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID171444017
Molecular FormulaC104H85BN6S2
Molecular Weight1493.81 g/mol
Exact Mass1492.64
IUPAC Name5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1cc(-c2cccc(C(C)(C)C)n2)c(N2c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)ccc3B3c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(C(C)(C)C)n2)c1
InChIInChI=1S/C104H85BN6S2/c1-101(2,3)64-56-76(80-40-28-46-92(106-80)103(7,8)9)98(77(57-64)81-41-29-47-93(107-81)104(10,11)12)111-87-61-67(109-83-43-24-20-37-75(83)95-85(109)55-51-73-71-35-22-26-45-91(71)113-100(73)95)49-53-79(87)105-78-52-48-66(108-82-42-23-19-36-74(82)94-84(108)54-50-72-70-34-21-25-44-90(70)112-99(72)94)60-86(78)110(88-58-65(102(4,5)6)59-89(111)96(88)105)97-68(62-30-15-13-16-31-62)38-27-39-69(97)63-32-17-14-18-33-63/h13-61H,1-12H3
InChIKeyAJRNXFGFSPJRSA-UHFFFAOYSA-N
XLogP27.35
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.81
LogP ≤ 527.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171443957
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265692
12,37,44-tritert-butyl-10,39-diphenyl-5,51-bis(4-phenylcarbazol-9-yl)-56-thia-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107602
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265799
11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176628198
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265794
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(5-phenylindolo[3,2-b]carbazol-11-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176628214
11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176628210
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265931
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177265930
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265745
11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176735965

Frequently Asked Questions

What is the IUPAC name of 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole (CID 171444017) is 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(C)c1cc(-c2cccc(C(C)(C)C)n2)c(N2c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)ccc3B3c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(C(C)(C)C)n2)c1.
What is the InChIKey of 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is AJRNXFGFSPJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H85BN6S2/c1-101(2,3)64-56-76(80-40-28-46-92(106-80)103(7,8)9)98(77(57-64)81-41-29-47-93(107-81)104(10,11)12)111-87-61-67(109-83-43-24-20-37-75(83)95-85(109)55-51-73-71-35-22-26-45-91(71)113-100(73)95)49-53-79(87)105-78-52-48-66(108-82-42-23-19-36-74(82)94-84(108)54-50-72-70-34-21-25-44-90(70)112-99(72)94)60-86(78)110(88-58-65(102(4,5)6)59-89(111)96(88)105)97-68(62-30-15-13-16-31-62)38-27-39-69(97)63-32-17-14-18-33-63/h13-61H,1-12H3.
What are the key properties of 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1493.81 g/mol, XLogP of 27.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-([1]benzothiolo[3,2-c]carbazol-5-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-14-(2,6-diphenylphenyl)-8,14-diaza-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-5-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 171444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).