6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene

C72H44BN3OS — CID 176851259

About 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene

6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene (PubChem CID 176851259) has the molecular formula C72H44BN3OS and a molecular weight of 1010.04 g/mol. Its IUPAC name is 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene
• PubChem CID: 176851259
• Molecular Formula: C72H44BN3OS
• Molecular Weight: 1010.04 g/mol
• Exact Mass: 1009.33
• IUPAC Name: 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene
• SMILES: c1ccc(-c2cccc(N3c4cccc(-c5ccccc5)c4B4c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5c(-c6ccccc6)ccc6c5oc5ccccc56)c5cc6c(sc7ccccc76)c3c54)c2)cc1
• InChI: InChI=1S/C72H44BN3OS/c1-4-20-45(21-5-1)48-26-18-27-49(42-48)75-63-35-19-32-51(46-22-6-2-7-23-46)67(63)73-59-43-50(74-60-33-14-10-28-53(60)54-29-11-15-34-61(54)74)38-41-62(59)76(64-44-58-56-31-13-17-37-66(56)78-72(58)70(75)68(64)73)69-52(47-24-8-3-9-25-47)39-40-57-55-30-12-16-36-65(55)77-71(57)69/h1-44H
• InChIKey: XUWJYAHJJWUWJM-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.04
LogP ≤ 5	18.13
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 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The IUPAC name of 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene (CID 176851259) is 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene.

What is the SMILES notation for 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The canonical SMILES for 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene is c1ccc(-c2cccc(N3c4cccc(-c5ccccc5)c4B4c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5c(-c6ccccc6)ccc6c5oc5ccccc56)c5cc6c(sc7ccccc76)c3c54)c2)cc1.

What is the InChIKey of 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The InChIKey is XUWJYAHJJWUWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44BN3OS/c1-4-20-45(21-5-1)48-26-18-27-49(42-48)75-63-35-19-32-51(46-22-6-2-7-23-46)67(63)73-59-43-50(74-60-33-14-10-28-53(60)54-29-11-15-34-61(54)74)38-41-62(59)76(64-44-58-56-31-13-17-37-66(56)78-72(58)70(75)68(64)73)69-52(47-24-8-3-9-25-47)39-40-57-55-30-12-16-36-65(55)77-71(57)69/h1-44H.

What are the key properties of 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene has a molecular weight of 1010.04 g/mol, XLogP of 18.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-11-phenyl-2-(3-phenyldibenzofuran-4-yl)-16-(3-phenylphenyl)-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene is sourced from PubChem (CID 176851259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).