10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine

C54H40BN3S — CID 140856001

About 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine

10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine (PubChem CID 140856001) has the molecular formula C54H40BN3S and a molecular weight of 773.81 g/mol. Its IUPAC name is 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine.

Molecular Properties

• Compound Name: 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine
• PubChem CID: 140856001
• Molecular Formula: C54H40BN3S
• Molecular Weight: 773.81 g/mol
• Exact Mass: 773.30
• IUPAC Name: 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc4c3B(c3cccc1c32)c1cccc2c1N4c1ccccc1C2(C)C
• InChI: InChI=1S/C54H40BN3S/c1-53(2)36-15-5-7-21-42(36)57-46-31-34(33-27-29-35(30-28-33)56-44-23-9-11-25-48(44)59-49-26-12-10-24-45(49)56)32-47-50(46)55(40-19-13-17-38(53)51(40)57)41-20-14-18-39-52(41)58(47)43-22-8-6-16-37(43)54(39,3)4/h5-32H,1-4H3
• InChIKey: IYVHUPQJBINGHE-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.81
LogP ≤ 5	12.65
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 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine?

The IUPAC name of 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine (CID 140856001) is 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine.

What is the SMILES notation for 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine?

The canonical SMILES for 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine is CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc4c3B(c3cccc1c32)c1cccc2c1N4c1ccccc1C2(C)C.

What is the InChIKey of 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine?

The InChIKey is IYVHUPQJBINGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN3S/c1-53(2)36-15-5-7-21-42(36)57-46-31-34(33-27-29-35(30-28-33)56-44-23-9-11-25-48(44)59-49-26-12-10-24-45(49)56)32-47-50(46)55(40-19-13-17-38(53)51(40)57)41-20-14-18-39-52(41)58(47)43-22-8-6-16-37(43)54(39,3)4/h5-32H,1-4H3.

What are the key properties of 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine?

10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine has a molecular weight of 773.81 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine is sourced from PubChem (CID 140856001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).