19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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

C87H65BN2O3 — CID 172518576

About 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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

19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 172518576) has the molecular formula C87H65BN2O3 and a molecular weight of 1197.30 g/mol. Its IUPAC name is 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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: 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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: 172518576
• Molecular Formula: C87H65BN2O3
• Molecular Weight: 1197.30 g/mol
• Exact Mass: 1196.51
• IUPAC Name: 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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: CC1(C)c2ccccc2Oc2cc(-c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3cc6c(cc3B5c3cc5c(cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)Oc3ccccc3C5(C)C)C(C)(C)c3ccccc3O6)ccc21
• InChI: InChI=1S/C87H65BN2O3/c1-85(2)64-39-19-22-42-76(64)91-79-49-58(45-46-67(79)85)59-47-74-82-75(48-59)90(84-62(56-31-15-9-16-32-56)37-26-38-63(84)57-33-17-10-18-34-57)73-53-81-69(87(5,6)66-41-21-24-44-78(66)93-81)51-71(73)88(82)70-50-68-80(92-77-43-23-20-40-65(77)86(68,3)4)52-72(70)89(74)83-60(54-27-11-7-12-28-54)35-25-36-61(83)55-29-13-8-14-30-55/h7-53H,1-6H3
• InChIKey: UPHLHFUNOFKMPD-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.30
LogP ≤ 5	21.40
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 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 172518576) is 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 CC1(C)c2ccccc2Oc2cc(-c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3cc6c(cc3B5c3cc5c(cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)Oc3ccccc3C5(C)C)C(C)(C)c3ccccc3O6)ccc21.

What is the InChIKey of 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 UPHLHFUNOFKMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H65BN2O3/c1-85(2)64-39-19-22-42-76(64)91-79-49-58(45-46-67(79)85)59-47-74-82-75(48-59)90(84-62(56-31-15-9-16-32-56)37-26-38-63(84)57-33-17-10-18-34-57)73-53-81-69(87(5,6)66-41-21-24-44-78(66)93-81)51-71(73)88(82)70-50-68-80(92-77-43-23-20-40-65(77)86(68,3)4)52-72(70)89(74)83-60(54-27-11-7-12-28-54)35-25-36-61(83)55-29-13-8-14-30-55/h7-53H,1-6H3.

What are the key properties of 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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?

19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 1197.30 g/mol, XLogP of 21.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-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 172518576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).