18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C84H55B2N5OS — CID 164832932

IUPAC18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(-c2c(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c43)S5)ccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C84H55B2N5OS/c1-8-28-56(29-9-1)81-72(48-49-73-82(81)65-42-22-25-45-70(65)89(73)61-38-18-6-19-39-61)91-74-55-79-69(54-68(74)86-67-44-24-27-47-77(67)92-78-52-63(50-75(91)83(78)86)87(57-30-10-2-11-31-57)58-32-12-3-13-33-58)85-66-43-23-26-46-71(66)90(62-40-20-7-21-41-62)76-51-64(53-80(93-79)84(76)85)88(59-34-14-4-15-35-59)60-36-16-5-17-37-60/h1-55H
InChIKeyQXRSHDJIKXHROD-UHFFFAOYSA-N
MW1204.09 g/mol
LogP18.56
Rot. Bonds10

About 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164832932) has the molecular formula C84H55B2N5OS and a molecular weight of 1204.09 g/mol. Its IUPAC name is 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID164832932
Molecular FormulaC84H55B2N5OS
Molecular Weight1204.09 g/mol
Exact Mass1203.43
IUPAC Name18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(-c2c(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c43)S5)ccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C84H55B2N5OS/c1-8-28-56(29-9-1)81-72(48-49-73-82(81)65-42-22-25-45-70(65)89(73)61-38-18-6-19-39-61)91-74-55-79-69(54-68(74)86-67-44-24-27-47-77(67)92-78-52-63(50-75(91)83(78)86)87(57-30-10-2-11-31-57)58-32-12-3-13-33-58)85-66-43-23-26-46-71(66)90(62-40-20-7-21-41-62)76-51-64(53-80(93-79)84(76)85)88(59-34-14-4-15-35-59)60-36-16-5-17-37-60/h1-55H
InChIKeyQXRSHDJIKXHROD-UHFFFAOYSA-N
XLogP18.56
TPSA27.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms93
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.09
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164832932) is 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2c(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c43)S5)ccc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The InChIKey is QXRSHDJIKXHROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H55B2N5OS/c1-8-28-56(29-9-1)81-72(48-49-73-82(81)65-42-22-25-45-70(65)89(73)61-38-18-6-19-39-61)91-74-55-79-69(54-68(74)86-67-44-24-27-47-77(67)92-78-52-63(50-75(91)83(78)86)87(57-30-10-2-11-31-57)58-32-12-3-13-33-58)85-66-43-23-26-46-71(66)90(62-40-20-7-21-41-62)76-51-64(53-80(93-79)84(76)85)88(59-34-14-4-15-35-59)60-36-16-5-17-37-60/h1-55H.
What are the key properties of 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1204.09 g/mol, XLogP of 18.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164832932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).