33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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

C122H117B2N5O — CID 164764494

About 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 164764494) has the molecular formula C122H117B2N5O and a molecular weight of 1690.94 g/mol. Its IUPAC name is 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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: 164764494
• Molecular Formula: C122H117B2N5O
• Molecular Weight: 1690.94 g/mol
• Exact Mass: 1689.94
• IUPAC Name: 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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: c1ccc(C(c2ccccc2)c2cc3c4c(c2)N(C2C(C5CCCCC5)CCCC2C2CCCCC2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)C2(c3cc4c(cc3O5)N(C3C(C5CCCCC5)CCCC3C3CCCCC3)c3cc(N(c5ccccc5)c5ccccc5)cc5c3B4c3ccccc3N5c3ccccc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C122H117B2N5O/c1-11-41-81(42-12-1)93-63-39-64-94(82-43-13-2-14-44-82)120(93)128-109-79-115-101(77-105(109)123-103-69-35-37-71-107(103)126(90-57-27-9-28-58-90)111-73-87(74-112(128)118(111)123)117(85-49-19-5-20-50-85)86-51-21-6-22-52-86)122(99-67-33-31-61-97(99)98-62-32-34-68-100(98)122)102-78-106-110(80-116(102)130-115)129(121-95(83-45-15-3-16-46-83)65-40-66-96(121)84-47-17-4-18-48-84)114-76-92(125(88-53-23-7-24-54-88)89-55-25-8-26-56-89)75-113-119(114)124(106)104-70-36-38-72-108(104)127(113)91-59-29-10-30-60-91/h5-10,19-38,49-62,67-84,93-96,117,120-121H,1-4,11-18,39-48,63-66H2
• InChIKey: ORTKBMIQKUJAOE-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1690.94
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 164764494) is 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 c1ccc(C(c2ccccc2)c2cc3c4c(c2)N(C2C(C5CCCCC5)CCCC2C2CCCCC2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)C2(c3cc4c(cc3O5)N(C3C(C5CCCCC5)CCCC3C3CCCCC3)c3cc(N(c5ccccc5)c5ccccc5)cc5c3B4c3ccccc3N5c3ccccc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 ORTKBMIQKUJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H117B2N5O/c1-11-41-81(42-12-1)93-63-39-64-94(82-43-13-2-14-44-82)120(93)128-109-79-115-101(77-105(109)123-103-69-35-37-71-107(103)126(90-57-27-9-28-58-90)111-73-87(74-112(128)118(111)123)117(85-49-19-5-20-50-85)86-51-21-6-22-52-86)122(99-67-33-31-61-97(99)98-62-32-34-68-100(98)122)102-78-106-110(80-116(102)130-115)129(121-95(83-45-15-3-16-46-83)65-40-66-96(121)84-47-17-4-18-48-84)114-76-92(125(88-53-23-7-24-54-88)89-55-25-8-26-56-89)75-113-119(114)124(106)104-70-36-38-72-108(104)127(113)91-59-29-10-30-60-91/h5-10,19-38,49-62,67-84,93-96,117,120-121H,1-4,11-18,39-48,63-66H2.

What are the key properties of 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 1690.94 g/mol, XLogP of 28.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 33-benzhydryl-22,30-bis(2,6-dicyclohexylcyclohexyl)-N,N,16,36-tetraphenylspiro[26-oxa-16,22,30,36-tetraza-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 164764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).