24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]

C91H58BN3O — CID 169076623

About 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]

24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene] (PubChem CID 169076623) has the molecular formula C91H58BN3O and a molecular weight of 1220.30 g/mol. Its IUPAC name is 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene].

Molecular Properties

• Compound Name: 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]
• PubChem CID: 169076623
• Molecular Formula: C91H58BN3O
• Molecular Weight: 1220.30 g/mol
• Exact Mass: 1219.47
• IUPAC Name: 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5cc6c(cc5N(c5cc(-c7ccccc7)cc(-c7ccccc7)c5)c5cc(-c7ccccc7)cc3c54)-c3ccccc3C63c4ccccc4Oc4ccccc43)c2)cc1
• InChI: InChI=1S/C91H58BN3O/c1-6-26-59(27-7-1)64-48-65(60-28-8-2-9-29-60)51-70(50-64)94-84-56-69(93-82-42-22-17-37-73(82)74-38-18-23-43-83(74)93)46-47-80(84)92-81-58-79-75(72-36-16-19-39-76(72)91(79)77-40-20-24-44-88(77)96-89-45-25-21-41-78(89)91)57-85(81)95(87-55-68(54-86(94)90(87)92)63-34-14-5-15-35-63)71-52-66(61-30-10-3-11-31-61)49-67(53-71)62-32-12-4-13-33-62/h1-58H
• InChIKey: AGNJNEJZMAMJQP-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.30
LogP ≤ 5	21.67
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 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]?

The IUPAC name of 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene] (CID 169076623) is 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene].

What is the SMILES notation for 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]?

The canonical SMILES for 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene] is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5cc6c(cc5N(c5cc(-c7ccccc7)cc(-c7ccccc7)c5)c5cc(-c7ccccc7)cc3c54)-c3ccccc3C63c4ccccc4Oc4ccccc43)c2)cc1.

What is the InChIKey of 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]?

The InChIKey is AGNJNEJZMAMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58BN3O/c1-6-26-59(27-7-1)64-48-65(60-28-8-2-9-29-60)51-70(50-64)94-84-56-69(93-82-42-22-17-37-73(82)74-38-18-23-43-83(74)93)46-47-80(84)92-81-58-79-75(72-36-16-19-39-76(72)91(79)77-40-20-24-44-88(77)96-89-45-25-21-41-78(89)91)57-85(81)95(87-55-68(54-86(94)90(87)92)63-34-14-5-15-35-63)71-52-66(61-30-10-3-11-31-61)49-67(53-71)62-32-12-4-13-33-62/h1-58H.

What are the key properties of 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene]?

24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene] has a molecular weight of 1220.30 g/mol, XLogP of 21.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[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'-xanthene] is sourced from PubChem (CID 169076623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).