6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide

C72H47N2O3PS — CID 166947012

About 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide

6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide (PubChem CID 166947012) has the molecular formula C72H47N2O3PS and a molecular weight of 1051.22 g/mol. Its IUPAC name is 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide.

Molecular Properties

• Compound Name: 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide
• PubChem CID: 166947012
• Molecular Formula: C72H47N2O3PS
• Molecular Weight: 1051.22 g/mol
• Exact Mass: 1050.30
• IUPAC Name: 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide
• SMILES: O=P1(c2ccccc2)c2ccccc2-c2ccccc2-c2cc(-c3cccc(-c4ccc5c6ccc(N7c8ccccc8-c8ccccc8S7(=O)=O)cc6c6ccccc6c5c4)c3)ccc2N1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C72H47N2O3PS/c75-78(56-22-5-2-6-23-56)71-32-15-12-29-64(71)57-24-7-10-27-60(57)68-46-53(37-43-69(68)73(78)54-38-34-49(35-39-54)48-18-3-1-4-19-48)51-21-17-20-50(44-51)52-36-41-61-62-42-40-55(47-67(62)59-26-9-8-25-58(59)66(61)45-52)74-70-31-14-11-28-63(70)65-30-13-16-33-72(65)79(74,76)77/h1-47H
• InChIKey: SOSFBCWZGMRXSN-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.22
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide?

The IUPAC name of 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide (CID 166947012) is 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide.

What is the SMILES notation for 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide?

The canonical SMILES for 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide is O=P1(c2ccccc2)c2ccccc2-c2ccccc2-c2cc(-c3cccc(-c4ccc5c6ccc(N7c8ccccc8-c8ccccc8S7(=O)=O)cc6c6ccccc6c5c4)c3)ccc2N1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide?

The InChIKey is SOSFBCWZGMRXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N2O3PS/c75-78(56-22-5-2-6-23-56)71-32-15-12-29-64(71)57-24-7-10-27-60(57)68-46-53(37-43-69(68)73(78)54-38-34-49(35-39-54)48-18-3-1-4-19-48)51-21-17-20-50(44-51)52-36-41-61-62-42-40-55(47-67(62)59-26-9-8-25-58(59)66(61)45-52)74-70-31-14-11-28-63(70)65-30-13-16-33-72(65)79(74,76)77/h1-47H.

What are the key properties of 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide?

6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide has a molecular weight of 1051.22 g/mol, XLogP of 18.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide is sourced from PubChem (CID 166947012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).