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

C114H87BN4S — CID 177107602

IUPAC12,37,44-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
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)-c1cccc(c1)-c1ccc3sc4ccc(cc4c3c1)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c3ccccc3)c1N1c3cc(-n4c5ccccc5c5c(-c6ccccc6)cccc54)ccc3B3c4ccc(-n5c6ccccc6c6c(-c7ccccc7)cccc65)cc4N2c2cc(C(C)(C)C)cc1c23
InChIInChI=1S/C114H87BN4S/c1-112(2,3)80-62-89(72-34-18-12-19-35-72)110-91(64-80)78-40-26-38-74(58-78)76-50-56-105-93(60-76)94-61-77(51-57-106(94)120-105)75-39-27-41-79(59-75)92-65-81(113(4,5)6)63-90(73-36-20-13-21-37-73)111(92)119-102-69-84(117-98-47-25-23-43-88(98)108-86(45-29-49-100(108)117)71-32-16-11-17-33-71)53-55-96(102)115-95-54-52-83(68-101(95)118(110)103-66-82(114(7,8)9)67-104(119)109(103)115)116-97-46-24-22-42-87(97)107-85(44-28-48-99(107)116)70-30-14-10-15-31-70/h10-69H,1-9H3
InChIKeyCQDFXGHRLIITMI-UHFFFAOYSA-N
MW1555.86 g/mol
LogP29.87
Rot. Bonds6

About 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

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 (PubChem CID 177107602) has the molecular formula C114H87BN4S and a molecular weight of 1555.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,37,44-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
PubChem CID177107602
Molecular FormulaC114H87BN4S
Molecular Weight1555.86 g/mol
Exact Mass1554.67
IUPAC Name12,37,44-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
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)-c1cccc(c1)-c1ccc3sc4ccc(cc4c3c1)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c3ccccc3)c1N1c3cc(-n4c5ccccc5c5c(-c6ccccc6)cccc54)ccc3B3c4ccc(-n5c6ccccc6c6c(-c7ccccc7)cccc65)cc4N2c2cc(C(C)(C)C)cc1c23
InChIInChI=1S/C114H87BN4S/c1-112(2,3)80-62-89(72-34-18-12-19-35-72)110-91(64-80)78-40-26-38-74(58-78)76-50-56-105-93(60-76)94-61-77(51-57-106(94)120-105)75-39-27-41-79(59-75)92-65-81(113(4,5)6)63-90(73-36-20-13-21-37-73)111(92)119-102-69-84(117-98-47-25-23-43-88(98)108-86(45-29-49-100(108)117)71-32-16-11-17-33-71)53-55-96(102)115-95-54-52-83(68-101(95)118(110)103-66-82(114(7,8)9)67-104(119)109(103)115)116-97-46-24-22-42-87(97)107-85(44-28-48-99(107)116)70-30-14-10-15-31-70/h10-69H,1-9H3
InChIKeyCQDFXGHRLIITMI-UHFFFAOYSA-N
XLogP29.87
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.86
LogP ≤ 529.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-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 177093178
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
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
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-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093164
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 176790286
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 172526616
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
12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-9-yl)-10,39,56-triphenyl-8,41,56-triaza-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 177107540
11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 174061481
8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177093218
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(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 171423589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ccccc2)c2c(c1)-c1cccc(c1)-c1ccc3sc4ccc(cc4c3c1)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c3ccccc3)c1N1c3cc(-n4c5ccccc5c5c(-c6ccccc6)cccc54)ccc3B3c4ccc(-n5c6ccccc6c6c(-c7ccccc7)cccc65)cc4N2c2cc(C(C)(C)C)cc1c23.
What is the InChIKey of 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?
The InChIKey is CQDFXGHRLIITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H87BN4S/c1-112(2,3)80-62-89(72-34-18-12-19-35-72)110-91(64-80)78-40-26-38-74(58-78)76-50-56-105-93(60-76)94-61-77(51-57-106(94)120-105)75-39-27-41-79(59-75)92-65-81(113(4,5)6)63-90(73-36-20-13-21-37-73)111(92)119-102-69-84(117-98-47-25-23-43-88(98)108-86(45-29-49-100(108)117)71-32-16-11-17-33-71)53-55-96(102)115-95-54-52-83(68-101(95)118(110)103-66-82(114(7,8)9)67-104(119)109(103)115)116-97-46-24-22-42-87(97)107-85(44-28-48-99(107)116)70-30-14-10-15-31-70/h10-69H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1555.86 g/mol, XLogP of 29.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177107602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).