15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine — IUPAC name, SMILES, InChIKey & properties

Name: 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine

15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine (PubChem CID 164732764) has the molecular formula C110H83B2N5O and a molecular weight of 1512.53 g/mol. Its IUPAC name is 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine.

Molecular Properties

Compound Name	15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
PubChem CID	164732764
Molecular Formula	C110H83B2N5O
Molecular Weight	1512.53 g/mol
Exact Mass	1511.68
IUPAC Name	15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
SMILES	CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1O2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccc(-c3ccccc3)cc1N2c1ccccc1
InChI	InChI=1S/C110H83B2N5O/c1-109(2,3)80-55-59-96-90(64-80)91-65-81(110(4,5)6)56-60-97(91)116(96)87-68-103-107-105(69-87)118-104-71-100-94(70-95(104)112(107)93-58-54-79(74-37-19-9-20-38-74)63-99(93)115(103)85-50-31-43-77(61-85)72-33-15-7-16-34-72)111-92-57-53-78(73-35-17-8-18-36-73)62-98(92)114(84-48-29-14-30-49-84)101-66-86(113(82-44-25-12-26-45-82)83-46-27-13-28-47-83)67-102(106(101)111)117(100)108-88(75-39-21-10-22-40-75)51-32-52-89(108)76-41-23-11-24-42-76/h7-71H,1-6H3
InChIKey	YKPUIFNDODBBPQ-UHFFFAOYSA-N
XLogP	25.67
TPSA	27.12 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1512.53
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?

The IUPAC name of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine (CID 164732764) is 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine.

What is the SMILES notation for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?

The canonical SMILES for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1O2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccc(-c3ccccc3)cc1N2c1ccccc1.

What is the InChIKey of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?

The InChIKey is YKPUIFNDODBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H83B2N5O/c1-109(2,3)80-55-59-96-90(64-80)91-65-81(110(4,5)6)56-60-97(91)116(96)87-68-103-107-105(69-87)118-104-71-100-94(70-95(104)112(107)93-58-54-79(74-37-19-9-20-38-74)63-99(93)115(103)85-50-31-43-77(61-85)72-33-15-7-16-34-72)111-92-57-53-78(73-35-17-8-18-36-73)62-98(92)114(84-48-29-14-30-49-84)101-66-86(113(82-44-25-12-26-45-82)83-46-27-13-28-47-83)67-102(106(101)111)117(100)108-88(75-39-21-10-22-40-75)51-32-52-89(108)76-41-23-11-24-42-76/h7-71H,1-6H3.

What are the key properties of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?

Where does this data come from?

All data for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine is sourced from PubChem (CID 164732764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).