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

C68H32B2N4 — CID 170525431

IUPAC14,27-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
SMILES[C-]#[N+]c1ccc2c(c1)-c1cc(C#N)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C#N)cc2-c2cc([N+]#[C-])cc-4c21
InChIInChI=1S/C68H32B2N4/c1-73-41-22-24-60-50(28-41)55-26-38(36-72)27-56-51-31-47(45-19-11-9-17-43(45)39-13-5-3-6-14-39)53-34-62-64-52(58-30-42(74-2)29-57-49-25-37(35-71)21-23-59(49)69(62)68(57)58)32-48(46-20-12-10-18-44(46)40-15-7-4-8-16-40)54-33-61(70(60)67(55)56)63(51)65(53)66(54)64/h3-34H
InChIKeyJWFQQYVEWUZOFW-UHFFFAOYSA-N
MW926.66 g/mol
LogP13.05
Rot. Bonds4

About 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

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 (PubChem CID 170525431) has the molecular formula C68H32B2N4 and a molecular weight of 926.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,27-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
PubChem CID170525431
Molecular FormulaC68H32B2N4
Molecular Weight926.66 g/mol
Exact Mass926.28
IUPAC Name14,27-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
SMILES[C-]#[N+]c1ccc2c(c1)-c1cc(C#N)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C#N)cc2-c2cc([N+]#[C-])cc-4c21
InChIInChI=1S/C68H32B2N4/c1-73-41-22-24-60-50(28-41)55-26-38(36-72)27-56-51-31-47(45-19-11-9-17-43(45)39-13-5-3-6-14-39)53-34-62-64-52(58-30-42(74-2)29-57-49-25-37(35-71)21-23-59(49)69(62)68(57)58)32-48(46-20-12-10-18-44(46)40-15-7-4-8-16-40)54-33-61(70(60)67(55)56)63(51)65(53)66(54)64/h3-34H
InChIKeyJWFQQYVEWUZOFW-UHFFFAOYSA-N
XLogP13.05
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.66
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 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 with MolForge

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Related Compounds

3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599
20,39-bis(2-phenylphenyl)-12,31-dioxa-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 170525905
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
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
19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(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(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
CID 170526009
9,32-dimethoxy-14,27-dimethyl-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
CID 174153354
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
14-iodo-19,32,37-triphenyl-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),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 174153580
19-iodo-14,32,37-triphenyl-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),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 174153617
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
N,N-diphenyl-4-[2-[8-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline;4-[2-[8-[2-(4-isocyanophenyl)ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]benzonitrile;methane
CID 158468323
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)-c1cc(C#N)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C#N)cc2-c2cc([N+]#[C-])cc-4c21.
What is the InChIKey of 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?
The InChIKey is JWFQQYVEWUZOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H32B2N4/c1-73-41-22-24-60-50(28-41)55-26-38(36-72)27-56-51-31-47(45-19-11-9-17-43(45)39-13-5-3-6-14-39)53-34-62-64-52(58-30-42(74-2)29-57-49-25-37(35-71)21-23-59(49)69(62)68(57)58)32-48(46-20-12-10-18-44(46)40-15-7-4-8-16-40)54-33-61(70(60)67(55)56)63(51)65(53)66(54)64/h3-34H.
What are the key properties of 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?
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 has a molecular weight of 926.66 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170525431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).