13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene

C68H40BN5OS2 — CID 140848829

IUPAC13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene
SMILESCc1ccc2c(c1)Sc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)cc2c1B4c1c(cc(-n4c5ccccc5c5ccccc54)c4c1N2c1ccc(C)cc1S4)O3
InChIInChI=1S/C68H40BN5OS2/c1-37-27-29-52-60(31-37)76-67-56(71-48-23-11-5-17-42(48)43-18-6-12-24-49(43)71)35-58-63-65(67)73(52)54-33-39(70-46-21-9-3-15-40(46)41-16-4-10-22-47(41)70)34-55-62(54)69(63)64-59(75-58)36-57(68-66(64)74(55)53-30-28-38(2)32-61(53)77-68)72-50-25-13-7-19-44(50)45-20-8-14-26-51(45)72/h3-36H,1-2H3
InChIKeyRBBUUYBGYOZYSH-UHFFFAOYSA-N
MW1018.05 g/mol
LogP16.71
Rot. Bonds3

About 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene

13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene (PubChem CID 140848829) has the molecular formula C68H40BN5OS2 and a molecular weight of 1018.05 g/mol. Its IUPAC name is 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene.

Molecular Properties

Compound Name13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene
PubChem CID140848829
Molecular FormulaC68H40BN5OS2
Molecular Weight1018.05 g/mol
Exact Mass1017.28
IUPAC Name13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene
SMILESCc1ccc2c(c1)Sc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)cc2c1B4c1c(cc(-n4c5ccccc5c5ccccc54)c4c1N2c1ccc(C)cc1S4)O3
InChIInChI=1S/C68H40BN5OS2/c1-37-27-29-52-60(31-37)76-67-56(71-48-23-11-5-17-42(48)43-18-6-12-24-49(43)71)35-58-63-65(67)73(52)54-33-39(70-46-21-9-3-15-40(46)41-16-4-10-22-47(41)70)34-55-62(54)69(63)64-59(75-58)36-57(68-66(64)74(55)53-30-28-38(2)32-61(53)77-68)72-50-25-13-7-19-44(50)45-20-8-14-26-51(45)72/h3-36H,1-2H3
InChIKeyRBBUUYBGYOZYSH-UHFFFAOYSA-N
XLogP16.71
TPSA30.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.05
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene?
The IUPAC name of 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene (CID 140848829) is 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene.
What is the SMILES notation for 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene?
The canonical SMILES for 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene is Cc1ccc2c(c1)Sc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)cc2c1B4c1c(cc(-n4c5ccccc5c5ccccc54)c4c1N2c1ccc(C)cc1S4)O3.
What is the InChIKey of 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene?
The InChIKey is RBBUUYBGYOZYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40BN5OS2/c1-37-27-29-52-60(31-37)76-67-56(71-48-23-11-5-17-42(48)43-18-6-12-24-49(43)71)35-58-63-65(67)73(52)54-33-39(70-46-21-9-3-15-40(46)41-16-4-10-22-47(41)70)34-55-62(54)69(63)64-59(75-58)36-57(68-66(64)74(55)53-30-28-38(2)32-61(53)77-68)72-50-25-13-7-19-44(50)45-20-8-14-26-51(45)72/h3-36H,1-2H3.
What are the key properties of 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene?
13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene has a molecular weight of 1018.05 g/mol, XLogP of 16.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,19,31-tri(carbazol-9-yl)-8,24-dimethyl-16-oxa-11,21-dithia-4,28-diaza-1-boradecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene is sourced from PubChem (CID 140848829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).