12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene

C49H31B2N9 — CID 169021166

IUPAC12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene
SMILESc1ccc(N2c3ccncc3B3c4cc5c(nc4N(c4ccccc4)c4nccc2c43)N(c2ccccc2)c2ccnc3c2B5c2cccnc2N3c2ccccc2)cc1
InChIInChI=1S/C49H31B2N9/c1-5-14-32(15-6-1)57-40-23-27-52-31-39(40)51-38-30-37-46(56-47(38)60(35-20-11-4-12-21-35)49-43(51)41(57)24-28-55-49)58(33-16-7-2-8-17-33)42-25-29-54-48-44(42)50(37)36-22-13-26-53-45(36)59(48)34-18-9-3-10-19-34/h1-31H
InChIKeyUCIOFGPAALODGV-UHFFFAOYSA-N
MW767.47 g/mol
LogP6.83
Rot. Bonds4

About 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene

12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 169021166) has the molecular formula C49H31B2N9 and a molecular weight of 767.47 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

Compound Name12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene
PubChem CID169021166
Molecular FormulaC49H31B2N9
Molecular Weight767.47 g/mol
Exact Mass767.29
IUPAC Name12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene
SMILESc1ccc(N2c3ccncc3B3c4cc5c(nc4N(c4ccccc4)c4nccc2c43)N(c2ccccc2)c2ccnc3c2B5c2cccnc2N3c2ccccc2)cc1
InChIInChI=1S/C49H31B2N9/c1-5-14-32(15-6-1)57-40-23-27-52-31-39(40)51-38-30-37-46(56-47(38)60(35-20-11-4-12-21-35)49-43(51)41(57)24-28-55-49)58(33-16-7-2-8-17-33)42-25-29-54-48-44(42)50(37)36-22-13-26-53-45(36)59(48)34-18-9-3-10-19-34/h1-31H
InChIKeyUCIOFGPAALODGV-UHFFFAOYSA-N
XLogP6.83
TPSA77.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.47
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene with MolForge

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Related Compounds

12,18,22,28-tetraphenyl-12,14,18,20,22,28-hexaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 169021169
12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 169021223
12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene
CID 174102030
12,15,18,22,28,31-hexakis-phenyl-8,12,14,16,18,20,22,28-octaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 174102230
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 159352179
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
2,2,16,19-tetraphenyl-26-pyridin-3-yl-16,19,26-triaza-2-sila-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381495
2,19-diphenyl-16-pyridin-4-yl-26-quinolin-8-yl-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381614

Frequently Asked Questions

What is the IUPAC name of 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene?
The IUPAC name of 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene (CID 169021166) is 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene.
What is the SMILES notation for 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene?
The canonical SMILES for 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene is c1ccc(N2c3ccncc3B3c4cc5c(nc4N(c4ccccc4)c4nccc2c43)N(c2ccccc2)c2ccnc3c2B5c2cccnc2N3c2ccccc2)cc1.
What is the InChIKey of 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene?
The InChIKey is UCIOFGPAALODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31B2N9/c1-5-14-32(15-6-1)57-40-23-27-52-31-39(40)51-38-30-37-46(56-47(38)60(35-20-11-4-12-21-35)49-43(51)41(57)24-28-55-49)58(33-16-7-2-8-17-33)42-25-29-54-48-44(42)50(37)36-22-13-26-53-45(36)59(48)34-18-9-3-10-19-34/h1-31H.
What are the key properties of 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene?
12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 767.47 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18,22,28-tetraphenyl-8,12,16,18,20,22,26,28,30-nonaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 169021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).