15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile

C62H38B2N6 — CID 170525391

IUPAC15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)N(c1ccccc1)c1cc(C#N)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccc(C#N)cc2N(c2ccccc2)c2cc([N+]#[C-])cc-4c21
InChIInChI=1S/C62H38B2N6/c1-33(2)41-27-43-47-21-36(32-66)23-55-61(47)64(50-20-18-37(67-5)25-54(50)70(55)40-15-11-8-12-16-40)51-29-46-42(34(3)4)28-44-48-24-38(68-6)26-56-62(48)63(52-30-45(41)59(57(43)51)60(46)58(44)52)49-19-17-35(31-65)22-53(49)69(56)39-13-9-7-10-14-39/h7-30,33-34H,1-4H3
InChIKeyYPSRJIBDSLPQNF-UHFFFAOYSA-N
MW888.65 g/mol
LogP12.24
Rot. Bonds4

About 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile

15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile (PubChem CID 170525391) has the molecular formula C62H38B2N6 and a molecular weight of 888.65 g/mol. Its IUPAC name is 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile.

Molecular Properties

Compound Name15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile
PubChem CID170525391
Molecular FormulaC62H38B2N6
Molecular Weight888.65 g/mol
Exact Mass888.33
IUPAC Name15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)N(c1ccccc1)c1cc(C#N)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccc(C#N)cc2N(c2ccccc2)c2cc([N+]#[C-])cc-4c21
InChIInChI=1S/C62H38B2N6/c1-33(2)41-27-43-47-21-36(32-66)23-55-61(47)64(50-20-18-37(67-5)25-54(50)70(55)40-15-11-8-12-16-40)51-29-46-42(34(3)4)28-44-48-24-38(68-6)26-56-62(48)63(52-30-45(41)59(57(43)51)60(46)58(44)52)49-19-17-35(31-65)22-53(49)69(56)39-13-9-7-10-14-39/h7-30,33-34H,1-4H3
InChIKeyYPSRJIBDSLPQNF-UHFFFAOYSA-N
XLogP12.24
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.65
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile with MolForge

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Related Compounds

20,39-bis(2,6-dimethylphenyl)-28-isocyano-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,34-tricarbonitrile
CID 170525534
14,27-diisocyano-19,37-bis(2-phenylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,32-dicarbonitrile
CID 170525431
20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525410
12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525441
3-(3-cyano-5-isocyanophenyl)-4-[3-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-9-yl]benzonitrile
CID 155763037
11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-17-isocyano-8,14-diphenyl-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-5-carbonitrile;11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-17-isocyano-8,14-diphenyl-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-5-carbonitrile
CID 161120441
11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-bis(4-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-5,17-dicarbonitrile;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]carbazol-3-yl]-8,14-bis(4-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-5,17-dicarbonitrile
CID 158111724
9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
CID 170525979
12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525692
11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-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-5-carbonitrile
CID 155763081
14,32-dibromo-19,37-di(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525665
11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-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-5-carbonitrile
CID 170529942

Frequently Asked Questions

What is the IUPAC name of 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile?
The IUPAC name of 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile (CID 170525391) is 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile.
What is the SMILES notation for 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile?
The canonical SMILES for 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)N(c1ccccc1)c1cc(C#N)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccc(C#N)cc2N(c2ccccc2)c2cc([N+]#[C-])cc-4c21.
What is the InChIKey of 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile?
The InChIKey is YPSRJIBDSLPQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38B2N6/c1-33(2)41-27-43-47-21-36(32-66)23-55-61(47)64(50-20-18-37(67-5)25-54(50)70(55)40-15-11-8-12-16-40)51-29-46-42(34(3)4)28-44-48-24-38(68-6)26-56-62(48)63(52-30-45(41)59(57(43)51)60(46)58(44)52)49-19-17-35(31-65)22-53(49)69(56)39-13-9-7-10-14-39/h7-30,33-34H,1-4H3.
What are the key properties of 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile?
15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile has a molecular weight of 888.65 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,28-diisocyano-12,31-diphenyl-20,39-di(propan-2-yl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene-9,34-dicarbonitrile is sourced from PubChem (CID 170525391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).