18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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

C96H69BN6OS — CID 170671464

IUPAC18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7cc8sc9ccccc9c8cc76)n5)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)O3)nc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C96H69BN6OS/c1-95(2,3)62-50-77(98-91(53-62)101-81-40-21-15-32-69(81)70-33-16-22-41-82(70)101)61-45-47-87-76(49-61)97-75-48-60(44-46-84(75)103(86-51-63(96(4,5)6)52-88(104-87)93(86)97)94-65(58-26-9-7-10-27-58)36-25-37-66(94)59-28-11-8-12-29-59)78-54-64(100-79-38-19-13-30-67(79)68-31-14-20-39-80(68)100)55-92(99-78)102-83-42-23-17-34-71(83)73-57-90-74(56-85(73)102)72-35-18-24-43-89(72)105-90/h7-57H,1-6H3
InChIKeyVLKYFDILOHRIDJ-UHFFFAOYSA-N
MW1365.53 g/mol
LogP23.80
Rot. Bonds8

About 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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

18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 (PubChem CID 170671464) has the molecular formula C96H69BN6OS and a molecular weight of 1365.53 g/mol. Its IUPAC name is 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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.

Molecular Properties

Compound Name18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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
PubChem CID170671464
Molecular FormulaC96H69BN6OS
Molecular Weight1365.53 g/mol
Exact Mass1364.53
IUPAC Name18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7cc8sc9ccccc9c8cc76)n5)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)O3)nc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C96H69BN6OS/c1-95(2,3)62-50-77(98-91(53-62)101-81-40-21-15-32-69(81)70-33-16-22-41-82(70)101)61-45-47-87-76(49-61)97-75-48-60(44-46-84(75)103(86-51-63(96(4,5)6)52-88(104-87)93(86)97)94-65(58-26-9-7-10-27-58)36-25-37-66(94)59-28-11-8-12-29-59)78-54-64(100-79-38-19-13-30-67(79)68-31-14-20-39-80(68)100)55-92(99-78)102-83-42-23-17-34-71(83)73-57-90-74(56-85(73)102)72-35-18-24-43-89(72)105-90/h7-57H,1-6H3
InChIKeyVLKYFDILOHRIDJ-UHFFFAOYSA-N
XLogP23.80
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.53
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 with MolForge

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Related Compounds

17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170671351
11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038371
17-tert-butyl-14-[6-[18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-11-propan-2-yl-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170671492
5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831967
12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-nonaen-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 170671367
36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831980
18-[6-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-11-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 170671426
5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34,36,38(40)-octadecaene
CID 176831961
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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(21),10,12,15(20),16,18-nonaene
CID 177078354
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
3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831936
8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 171399662

Frequently Asked Questions

What is the IUPAC name of 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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?
The IUPAC name of 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 170671464) is 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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.
What is the SMILES notation for 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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?
The canonical SMILES for 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 is CC(C)(C)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7cc8sc9ccccc9c8cc76)n5)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)O3)nc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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?
The InChIKey is VLKYFDILOHRIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H69BN6OS/c1-95(2,3)62-50-77(98-91(53-62)101-81-40-21-15-32-69(81)70-33-16-22-41-82(70)101)61-45-47-87-76(49-61)97-75-48-60(44-46-84(75)103(86-51-63(96(4,5)6)52-88(104-87)93(86)97)94-65(58-26-9-7-10-27-58)36-25-37-66(94)59-28-11-8-12-29-59)78-54-64(100-79-38-19-13-30-67(79)68-31-14-20-39-80(68)100)55-92(99-78)102-83-42-23-17-34-71(83)73-57-90-74(56-85(73)102)72-35-18-24-43-89(72)105-90/h7-57H,1-6H3.
What are the key properties of 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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?
18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 has a molecular weight of 1365.53 g/mol, XLogP of 23.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 is sourced from PubChem (CID 170671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).