16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

C117H91BN2O3 — CID 172518417

About 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (PubChem CID 172518417) has the molecular formula C117H91BN2O3 and a molecular weight of 1583.84 g/mol. Its IUPAC name is 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

Molecular Properties

• Compound Name: 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• PubChem CID: 172518417
• Molecular Formula: C117H91BN2O3
• Molecular Weight: 1583.84 g/mol
• Exact Mass: 1582.71
• IUPAC Name: 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(-c7ccccc7)cc(C(C)(C)C)cc5-c5cccc(-c7ccccc7)c5)c5cc(-c7ccc8c(c7)C7(c9ccccc9O8)c8ccccc8-c8ccccc87)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)c(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C117H91BN2O3/c1-113(2,3)82-64-86(74-39-19-13-20-40-74)111(88(66-82)79-45-33-43-76(59-79)72-35-15-11-16-36-72)119-100-70-108-95(115(7,8)92-51-27-30-54-104(92)122-108)68-98(100)118-99-69-96-109(123-105-55-31-28-52-93(105)116(96,9)10)71-101(99)120(112-87(75-41-21-14-22-42-75)65-83(114(4,5)6)67-89(112)80-46-34-44-77(60-80)73-37-17-12-18-38-73)103-63-81(62-102(119)110(103)118)78-57-58-107-97(61-78)117(94-53-29-32-56-106(94)121-107)90-49-25-23-47-84(90)85-48-24-26-50-91(85)117/h11-71H,1-10H3
• InChIKey: MOFAYGYWAAPVOC-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.84
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The IUPAC name of 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (CID 172518417) is 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

What is the SMILES notation for 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The canonical SMILES for 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(-c7ccccc7)cc(C(C)(C)C)cc5-c5cccc(-c7ccccc7)c5)c5cc(-c7ccc8c(c7)C7(c9ccccc9O8)c8ccccc8-c8ccccc87)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)c(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The InChIKey is MOFAYGYWAAPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H91BN2O3/c1-113(2,3)82-64-86(74-39-19-13-20-40-74)111(88(66-82)79-45-33-43-76(59-79)72-35-15-11-16-36-72)119-100-70-108-95(115(7,8)92-51-27-30-54-104(92)122-108)68-98(100)118-99-69-96-109(123-105-55-31-28-52-93(105)116(96,9)10)71-101(99)120(112-87(75-41-21-14-22-42-75)65-83(114(4,5)6)67-89(112)80-46-34-44-77(60-80)73-37-17-12-18-38-73)103-63-81(62-102(119)110(103)118)78-57-58-107-97(61-78)117(94-53-29-32-56-106(94)121-107)90-49-25-23-47-84(90)85-48-24-26-50-91(85)117/h11-71H,1-10H3.

What are the key properties of 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene has a molecular weight of 1583.84 g/mol, XLogP of 29.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is sourced from PubChem (CID 172518417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).