21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C90H56BN3OS — CID 176599871

About 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599871) has the molecular formula C90H56BN3OS and a molecular weight of 1238.34 g/mol. Its IUPAC name is 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176599871
• Molecular Formula: C90H56BN3OS
• Molecular Weight: 1238.34 g/mol
• Exact Mass: 1237.42
• IUPAC Name: 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)ccc4B4c5ccc6oc7ccccc7c6c5Sc5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cc3c54)c2)cc1
• InChI: InChI=1S/C90H56BN3OS/c1-5-22-57(23-6-1)61-30-19-32-65(50-61)69-37-21-38-70(66-33-20-31-62(51-66)58-24-7-2-8-25-58)89(69)94-82-54-67(92-78-39-16-13-34-71(78)74-52-63(42-47-80(74)92)59-26-9-3-10-27-59)44-45-76(82)91-77-46-49-85-87(73-36-15-18-41-84(73)95-85)90(77)96-86-56-68(55-83(94)88(86)91)93-79-40-17-14-35-72(79)75-53-64(43-48-81(75)93)60-28-11-4-12-29-60/h1-56H
• InChIKey: DYZNZMVOFZPHGE-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 26.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.34
LogP ≤ 5	22.55
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 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 176599871) is 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)ccc4B4c5ccc6oc7ccccc7c6c5Sc5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cc3c54)c2)cc1.

What is the InChIKey of 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is DYZNZMVOFZPHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56BN3OS/c1-5-22-57(23-6-1)61-30-19-32-65(50-61)69-37-21-38-70(66-33-20-31-62(51-66)58-24-7-2-8-25-58)89(69)94-82-54-67(92-78-39-16-13-34-71(78)74-52-63(42-47-80(74)92)59-26-9-3-10-27-59)44-45-76(82)91-77-46-49-85-87(73-36-15-18-41-84(73)95-85)90(77)96-86-56-68(55-83(94)88(86)91)93-79-40-17-14-35-72(79)75-53-64(43-48-81(75)93)60-28-11-4-12-29-60/h1-56H.

What are the key properties of 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1238.34 g/mol, XLogP of 22.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).