18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]

C85H55BN4 — CID 169076642

About 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]

18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine] (PubChem CID 169076642) has the molecular formula C85H55BN4 and a molecular weight of 1151.26 g/mol. Its IUPAC name is 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine].

Molecular Properties

• Compound Name: 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]
• PubChem CID: 169076642
• Molecular Formula: C85H55BN4
• Molecular Weight: 1151.26 g/mol
• Exact Mass: 1150.50
• IUPAC Name: 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C1(c2ccccc2-4)c2ccccc2N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C85H55BN4/c1-5-23-56(24-6-1)59-41-46-63(47-42-59)88-80-50-45-61(58-27-9-3-10-28-58)51-74(80)86-75-55-73-69(66-31-13-16-34-70(66)85(73)71-35-17-21-39-78(71)87(62-29-11-4-12-30-62)79-40-22-18-36-72(79)85)54-81(75)89(64-48-43-60(44-49-64)57-25-7-2-8-26-57)83-53-65(52-82(88)84(83)86)90-76-37-19-14-32-67(76)68-33-15-20-38-77(68)90/h1-55H/i14D,15D,19D,20D,32D,33D,37D,38D
• InChIKey: MFCIVYJCFLARSW-OQZCXIMXSA-N
• XLogP: 20.01
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.26
LogP ≤ 5	20.01
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 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]?

The IUPAC name of 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine] (CID 169076642) is 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine].

What is the SMILES notation for 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]?

The canonical SMILES for 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine] is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C1(c2ccccc2-4)c2ccccc2N(c2ccccc2)c2ccccc21.

What is the InChIKey of 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]?

The InChIKey is MFCIVYJCFLARSW-OQZCXIMXSA-N. The full InChI is InChI=1S/C85H55BN4/c1-5-23-56(24-6-1)59-41-46-63(47-42-59)88-80-50-45-61(58-27-9-3-10-28-58)51-74(80)86-75-55-73-69(66-31-13-16-34-70(66)85(73)71-35-17-21-39-78(71)87(62-29-11-4-12-30-62)79-40-22-18-36-72(79)85)54-81(75)89(64-48-43-60(44-49-64)57-25-7-2-8-26-57)83-53-65(52-82(88)84(83)86)90-76-37-19-14-32-67(76)68-33-15-20-38-77(68)90/h1-55H/i14D,15D,19D,20D,32D,33D,37D,38D.

What are the key properties of 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine]?

18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine] has a molecular weight of 1151.26 g/mol, XLogP of 20.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10',25-diphenyl-15,21-bis(4-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-acridine] is sourced from PubChem (CID 169076642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).