5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene

C78H71BN2O2S — CID 161448189

About 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene

5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene (PubChem CID 161448189) has the molecular formula C78H71BN2O2S and a molecular weight of 1111.32 g/mol. Its IUPAC name is 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene.

Molecular Properties

• Compound Name: 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene
• PubChem CID: 161448189
• Molecular Formula: C78H71BN2O2S
• Molecular Weight: 1111.32 g/mol
• Exact Mass: 1110.53
• IUPAC Name: 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(C(C)(C)C)cc4)ccc2N3c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2cc3c(-c5ccccc5)oc(-c5ccccc5)c3cc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C78H71BN2O2S/c1-75(2,3)54-29-23-48(24-30-54)52-27-39-64-70(41-52)84-71-42-53(49-25-31-55(32-26-49)76(4,5)6)28-40-65(71)81(64)59-37-38-62-68(45-59)82-69-44-57(78(10,11)12)43-67-72(69)79(62)63-46-60-61(47-66(63)80(67)58-35-33-56(34-36-58)77(7,8)9)74(51-21-17-14-18-22-51)83-73(60)50-19-15-13-16-20-50/h13-47H,1-12H3
• InChIKey: ZZRJNGKTYHHHKQ-UHFFFAOYSA-N
• XLogP: 20.63
• TPSA: 28.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.32
LogP ≤ 5	20.63
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 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene?

The IUPAC name of 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene (CID 161448189) is 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene.

What is the SMILES notation for 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene?

The canonical SMILES for 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene is CC(C)(C)c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(C(C)(C)C)cc4)ccc2N3c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2cc3c(-c5ccccc5)oc(-c5ccccc5)c3cc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene?

The InChIKey is ZZRJNGKTYHHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H71BN2O2S/c1-75(2,3)54-29-23-48(24-30-54)52-27-39-64-70(41-52)84-71-42-53(49-25-31-55(32-26-49)76(4,5)6)28-40-65(71)81(64)59-37-38-62-68(45-59)82-69-44-57(78(10,11)12)43-67-72(69)79(62)63-46-60-61(47-66(63)80(67)58-35-33-56(34-36-58)77(7,8)9)74(51-21-17-14-18-22-51)83-73(60)50-19-15-13-16-20-50/h13-47H,1-12H3.

What are the key properties of 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene?

5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene has a molecular weight of 1111.32 g/mol, XLogP of 20.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,7-bis(4-tert-butylphenyl)phenothiazin-10-yl]-11-tert-butyl-14-(4-tert-butylphenyl)-18,20-diphenyl-8,19-dioxa-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaene is sourced from PubChem (CID 161448189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).