33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine — IUPAC name, SMILES, InChIKey & properties

Name: 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine

33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (PubChem CID 164764441) has the molecular formula C101H88B2N4O2 and a molecular weight of 1411.46 g/mol. Its IUPAC name is 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

Molecular Properties

Compound Name	33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
PubChem CID	164764441
Molecular Formula	C101H88B2N4O2
Molecular Weight	1411.46 g/mol
Exact Mass	1410.71
IUPAC Name	33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
SMILES	CC(C)(C)c1cc2c3c(c1)N(C1C(C4CCCCC4)CCCC1C1CCCCC1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2cc3c(cc2O4)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc4c2B3c2ccccc2O4)c2ccccc2-c2ccccc21
InChI	InChI=1S/C101H88B2N4O2/c1-100(2,3)68-57-90-97-91(58-68)107(99-74(66-35-12-5-13-36-66)48-32-49-75(99)67-37-14-6-15-38-67)89-64-95-81(62-85(89)102(97)82-52-27-30-55-87(82)105(90)70-41-18-8-19-42-70)101(78-50-25-22-46-76(78)77-47-23-26-51-79(77)101)80-61-84-88(63-94(80)109-95)106(71-43-20-9-21-44-71)92-59-72(60-96-98(92)103(84)83-53-28-31-56-93(83)108-96)104(69-39-16-7-17-40-69)86-54-29-24-45-73(86)65-33-10-4-11-34-65/h4,7-11,16-31,33-34,39-47,50-64,66-67,74-75,99H,5-6,12-15,32,35-38,48-49H2,1-3H3
InChIKey	QLLKJIFAJPHTPK-UHFFFAOYSA-N
XLogP	22.69
TPSA	31.42 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.46
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The IUPAC name of 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (CID 164764441) is 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

What is the SMILES notation for 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The canonical SMILES for 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is CC(C)(C)c1cc2c3c(c1)N(C1C(C4CCCCC4)CCCC1C1CCCCC1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2cc3c(cc2O4)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc4c2B3c2ccccc2O4)c2ccccc2-c2ccccc21.

What is the InChIKey of 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The InChIKey is QLLKJIFAJPHTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H88B2N4O2/c1-100(2,3)68-57-90-97-91(58-68)107(99-74(66-35-12-5-13-36-66)48-32-49-75(99)67-37-14-6-15-38-67)89-64-95-81(62-85(89)102(97)82-52-27-30-55-87(82)105(90)70-41-18-8-19-42-70)101(78-50-25-22-46-76(78)77-47-23-26-51-79(77)101)80-61-84-88(63-94(80)109-95)106(71-43-20-9-21-44-71)92-59-72(60-96-98(92)103(84)83-53-28-31-56-93(83)108-96)104(69-39-16-7-17-40-69)86-54-29-24-45-73(86)65-33-10-4-11-34-65/h4,7-11,16-31,33-34,39-47,50-64,66-67,74-75,99H,5-6,12-15,32,35-38,48-49H2,1-3H3.

What are the key properties of 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

Where does this data come from?

All data for 33-tert-butyl-30-(2,6-dicyclohexylcyclohexyl)-N,22,36-triphenyl-N-(2-phenylphenyl)spiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is sourced from PubChem (CID 164764441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).