16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

C94H63BN2O2 — CID 172518595

About 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 172518595) has the molecular formula C94H63BN2O2 and a molecular weight of 1263.36 g/mol. Its IUPAC name is 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 172518595
• Molecular Formula: C94H63BN2O2
• Molecular Weight: 1263.36 g/mol
• Exact Mass: 1262.50
• IUPAC Name: 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• SMILES: CC1(C)c2ccccc2Oc2cc3c(cc21)N(c1ccc(-c2ccccc2)cc1-c1ccccc1)c1cc(-c2ccc4c(c2)Oc2ccccc2C42c4ccccc4-c4ccccc42)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C94H63BN2O2/c1-93(2)76-43-22-24-45-87(76)98-90-59-81-84(58-79(90)93)96(82-51-48-65(60-27-8-3-9-28-60)53-73(82)64-35-16-7-17-36-64)85-55-68(67-47-50-78-89(57-67)99-88-46-25-23-44-77(88)94(78)74-41-20-18-37-71(74)72-38-19-21-42-75(72)94)56-86-91(85)95(81)80-54-66(61-29-10-4-11-30-61)49-52-83(80)97(86)92-69(62-31-12-5-13-32-62)39-26-40-70(92)63-33-14-6-15-34-63/h3-59H,1-2H3
• InChIKey: BDUNUOQEANCSSI-UHFFFAOYSA-N
• XLogP: 22.67
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.36
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 172518595) is 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is CC1(C)c2ccccc2Oc2cc3c(cc21)N(c1ccc(-c2ccccc2)cc1-c1ccccc1)c1cc(-c2ccc4c(c2)Oc2ccccc2C42c4ccccc4-c4ccccc42)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is BDUNUOQEANCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H63BN2O2/c1-93(2)76-43-22-24-45-87(76)98-90-59-81-84(58-79(90)93)96(82-51-48-65(60-27-8-3-9-28-60)53-73(82)64-35-16-7-17-36-64)85-55-68(67-47-50-78-89(57-67)99-88-46-25-23-44-77(88)94(78)74-41-20-18-37-71(74)72-38-19-21-42-75(72)94)56-86-91(85)95(81)80-54-66(61-29-10-4-11-30-61)49-52-83(80)97(86)92-69(62-31-12-5-13-32-62)39-26-40-70(92)63-33-14-6-15-34-63/h3-59H,1-2H3.

What are the key properties of 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 1263.36 g/mol, XLogP of 22.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 172518595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).