15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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

C72H43B2F2N5O — CID 149276690

IUPAC15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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
SMILESFc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc(c21)O3
InChIInChI=1S/C72H43B2F2N5O/c75-56-30-19-31-57(76)72(56)81-64-43-68-55(74-53-29-12-18-37-63(53)78(45-22-5-2-6-23-45)67-40-47(41-69(82-68)71(67)74)80-60-34-15-9-26-50(60)51-27-10-16-35-61(51)80)42-54(64)73-52-28-11-17-36-62(52)77(44-20-3-1-4-21-44)65-38-46(39-66(81)70(65)73)79-58-32-13-7-24-48(58)49-25-8-14-33-59(49)79/h1-43H
InChIKeyXSDPWXMQBMMNLH-UHFFFAOYSA-N
MW1053.79 g/mol
LogP14.65
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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

15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 149276690) has the molecular formula C72H43B2F2N5O and a molecular weight of 1053.79 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 Name15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 CID149276690
Molecular FormulaC72H43B2F2N5O
Molecular Weight1053.79 g/mol
Exact Mass1053.36
IUPAC Name15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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
SMILESFc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc(c21)O3
InChIInChI=1S/C72H43B2F2N5O/c75-56-30-19-31-57(76)72(56)81-64-43-68-55(74-53-29-12-18-37-63(53)78(45-22-5-2-6-23-45)67-40-47(41-69(82-68)71(67)74)80-60-34-15-9-26-50(60)51-27-10-16-35-61(51)80)42-54(64)73-52-28-11-17-36-62(52)77(44-20-3-1-4-21-44)65-38-46(39-66(81)70(65)73)79-58-32-13-7-24-48(58)49-25-8-14-33-59(49)79/h1-43H
InChIKeyXSDPWXMQBMMNLH-UHFFFAOYSA-N
XLogP14.65
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.79
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 149276690) is 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 Fc1cccc(F)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc(c21)O3.
What is the InChIKey of 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 XSDPWXMQBMMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43B2F2N5O/c75-56-30-19-31-57(76)72(56)81-64-43-68-55(74-53-29-12-18-37-63(53)78(45-22-5-2-6-23-45)67-40-47(41-69(82-68)71(67)74)80-60-34-15-9-26-50(60)51-27-10-16-35-61(51)80)42-54(64)73-52-28-11-17-36-62(52)77(44-20-3-1-4-21-44)65-38-46(39-66(81)70(65)73)79-58-32-13-7-24-48(58)49-25-8-14-33-59(49)79/h1-43H.
What are the key properties of 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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?
15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 1053.79 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-di(carbazol-9-yl)-22-(2,6-difluorophenyl)-12,28-diphenyl-18-oxa-12,22,28-triaza-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 149276690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).