33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine

C119H120B2N6 — CID 164764448

About 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine

33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (PubChem CID 164764448) has the molecular formula C119H120B2N6 and a molecular weight of 1655.93 g/mol. Its IUPAC name is 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

Molecular Properties

• Compound Name: 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
• PubChem CID: 164764448
• Molecular Formula: C119H120B2N6
• Molecular Weight: 1655.93 g/mol
• Exact Mass: 1654.98
• IUPAC Name: 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(C1C(C4CCCCC4)CCCC1C1CCCCC1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2ccccc2-c2ccccc21)c1cc2c(cc1N4c1ccccc1)N(C1C(C3CCCCC3)CCCC1C1CCCCC1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C119H120B2N6/c1-118(2,3)83-71-110-114-111(72-83)126(116-90(79-41-13-4-14-42-79)61-39-62-91(116)80-43-15-5-16-44-80)108-77-106-98(75-102(108)120(114)100-67-35-37-69-104(100)123(110)86-53-25-10-26-54-86)119(96-65-33-31-59-94(96)95-60-32-34-66-97(95)119)99-76-103-109(78-107(99)125(106)88-57-29-12-30-58-88)127(117-92(81-45-17-6-18-46-81)63-40-64-93(117)82-47-19-7-20-48-82)113-74-89(122(84-49-21-8-22-50-84)85-51-23-9-24-52-85)73-112-115(113)121(103)101-68-36-38-70-105(101)124(112)87-55-27-11-28-56-87/h8-12,21-38,49-60,65-82,90-93,116-117H,4-7,13-20,39-48,61-64H2,1-3H3
• InChIKey: ULHYEZZDXLAPQL-UHFFFAOYSA-N
• XLogP: 27.99
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1655.93
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The IUPAC name of 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine (CID 164764448) is 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine.

What is the SMILES notation for 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The canonical SMILES for 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is CC(C)(C)c1cc2c3c(c1)N(C1C(C4CCCCC4)CCCC1C1CCCCC1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)C1(c2ccccc2-c2ccccc21)c1cc2c(cc1N4c1ccccc1)N(C1C(C3CCCCC3)CCCC1C1CCCCC1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

The InChIKey is ULHYEZZDXLAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H120B2N6/c1-118(2,3)83-71-110-114-111(72-83)126(116-90(79-41-13-4-14-42-79)61-39-62-91(116)80-43-15-5-16-44-80)108-77-106-98(75-102(108)120(114)100-67-35-37-69-104(100)123(110)86-53-25-10-26-54-86)119(96-65-33-31-59-94(96)95-60-32-34-66-97(95)119)99-76-103-109(78-107(99)125(106)88-57-29-12-30-58-88)127(117-92(81-45-17-6-18-46-81)63-40-64-93(117)82-47-19-7-20-48-82)113-74-89(122(84-49-21-8-22-50-84)85-51-23-9-24-52-85)73-112-115(113)121(103)101-68-36-38-70-105(101)124(112)87-55-27-11-28-56-87/h8-12,21-38,49-60,65-82,90-93,116-117H,4-7,13-20,39-48,61-64H2,1-3H3.

What are the key properties of 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine?

33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine has a molecular weight of 1655.93 g/mol, XLogP of 27.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,26,36-pentakis-phenylspiro[16,22,26,30,36-pentaza-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(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine is sourced from PubChem (CID 164764448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).