22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C78H48B2N4O2S2 — CID 147762433

IUPAC22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(Oc6cccc7c8ccccc8n(-c8ccccc8)c67)cc2c43)Sc2cc(Oc3cccc4c6ccccc6n(-c6ccccc6)c34)cc3c2B5c2ccccc2S3)cc1
InChIInChI=1S/C78H48B2N4O2S2/c1-5-23-49(24-6-1)81-65-39-19-15-35-59(65)79-61-47-62-72(88-74-46-54(45-73-76(74)80(62)60-36-16-20-42-71(60)87-73)86-70-41-22-34-58-56-32-14-18-38-64(56)84(78(58)70)52-29-11-4-12-30-52)48-66(61)82(50-25-7-2-8-26-50)68-44-53(43-67(81)75(68)79)85-69-40-21-33-57-55-31-13-17-37-63(55)83(77(57)69)51-27-9-3-10-28-51/h1-48H
InChIKeyHEIMCLCODIQGAK-UHFFFAOYSA-N
MW1159.03 g/mol
LogP16.99
Rot. Bonds8

About 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 147762433) has the molecular formula C78H48B2N4O2S2 and a molecular weight of 1159.03 g/mol. Its IUPAC name is 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
PubChem CID147762433
Molecular FormulaC78H48B2N4O2S2
Molecular Weight1159.03 g/mol
Exact Mass1158.34
IUPAC Name22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(Oc6cccc7c8ccccc8n(-c8ccccc8)c67)cc2c43)Sc2cc(Oc3cccc4c6ccccc6n(-c6ccccc6)c34)cc3c2B5c2ccccc2S3)cc1
InChIInChI=1S/C78H48B2N4O2S2/c1-5-23-49(24-6-1)81-65-39-19-15-35-59(65)79-61-47-62-72(88-74-46-54(45-73-76(74)80(62)60-36-16-20-42-71(60)87-73)86-70-41-22-34-58-56-32-14-18-38-64(56)84(78(58)70)52-29-11-4-12-30-52)48-66(61)82(50-25-7-2-8-26-50)68-44-53(43-67(81)75(68)79)85-69-40-21-33-57-55-31-13-17-37-63(55)83(77(57)69)51-27-9-3-10-28-51/h1-48H
InChIKeyHEIMCLCODIQGAK-UHFFFAOYSA-N
XLogP16.99
TPSA34.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.03
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 147762433) is 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(Oc6cccc7c8ccccc8n(-c8ccccc8)c67)cc2c43)Sc2cc(Oc3cccc4c6ccccc6n(-c6ccccc6)c34)cc3c2B5c2ccccc2S3)cc1.
What is the InChIKey of 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is HEIMCLCODIQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48B2N4O2S2/c1-5-23-49(24-6-1)81-65-39-19-15-35-59(65)79-61-47-62-72(88-74-46-54(45-73-76(74)80(62)60-36-16-20-42-71(60)87-73)86-70-41-22-34-58-56-32-14-18-38-64(56)84(78(58)70)52-29-11-4-12-30-52)48-66(61)82(50-25-7-2-8-26-50)68-44-53(43-67(81)75(68)79)85-69-40-21-33-57-55-31-13-17-37-63(55)83(77(57)69)51-27-9-3-10-28-51/h1-48H.
What are the key properties of 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1159.03 g/mol, XLogP of 16.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22,28-diphenyl-15,25-bis[(9-phenylcarbazol-1-yl)oxy]-12,18-dithia-22,28-diaza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 147762433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).