10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine

C144H92B3N9O4S3 — CID 158079809

About 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine

10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine (PubChem CID 158079809) has the molecular formula C144H92B3N9O4S3 and a molecular weight of 2141.02 g/mol. Its IUPAC name is 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine
• PubChem CID: 158079809
• Molecular Formula: C144H92B3N9O4S3
• Molecular Weight: 2141.02 g/mol
• Exact Mass: 2139.67
• IUPAC Name: 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc4c3B(c3cccc1c32)c1cccc2c1N4c1ccccc1C2(C)C.c1ccc2c(c1)Oc1cccc3c1N2c1cc(N2c4ccccc4Sc4ccccc42)cc2c1B3c1cccc3c1N2c1ccccc1O3.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2N3c2ccccc2S4)cc1
• InChI: InChI=1S/C54H40BN3O.C48H28BN3OS2.C42H24BN3O2S/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;1-5-17-40-34(13-1)50(35-14-2-6-18-41(35)53-40)31-25-23-29(24-26-31)30-27-38-46-39(28-30)52-37-16-4-8-20-43(37)55-45-22-10-12-33(48(45)52)49(46)32-11-9-21-44-47(32)51(38)36-15-3-7-19-42(36)54-44;1-5-17-34-28(13-1)45-32-23-25(44-30-15-3-7-21-38(30)49-39-22-8-4-16-31(39)44)24-33-40(32)43(26-11-9-19-36(47-34)41(26)45)27-12-10-20-37-42(27)46(33)29-14-2-6-18-35(29)48-37/h5-32H,1-4H3;1-28H;1-24H
• InChIKey: FMUUSTFAMHEXMM-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 66.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.02
LogP ≤ 5	34.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine?

The IUPAC name of 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine (CID 158079809) is 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine.

What is the SMILES notation for 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine?

The canonical SMILES for 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine is CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)cc4c3B(c3cccc1c32)c1cccc2c1N4c1ccccc1C2(C)C.c1ccc2c(c1)Oc1cccc3c1N2c1cc(N2c4ccccc4Sc4ccccc42)cc2c1B3c1cccc3c1N2c1ccccc1O3.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2N3c2ccccc2S4)cc1.

What is the InChIKey of 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine?

The InChIKey is FMUUSTFAMHEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN3O.C48H28BN3OS2.C42H24BN3O2S/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;1-5-17-40-34(13-1)50(35-14-2-6-18-41(35)53-40)31-25-23-29(24-26-31)30-27-38-46-39(28-30)52-37-16-4-8-20-43(37)55-45-22-10-12-33(48(45)52)49(46)32-11-9-21-44-47(32)51(38)36-15-3-7-19-42(36)54-44;1-5-17-34-28(13-1)45-32-23-25(44-30-15-3-7-21-38(30)49-39-22-8-4-16-31(39)44)24-33-40(32)43(26-11-9-19-36(47-34)41(26)45)27-12-10-20-37-42(27)46(33)29-14-2-6-18-35(29)48-37/h5-32H,1-4H3;1-28H;1-24H.

What are the key properties of 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine?

10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine has a molecular weight of 2141.02 g/mol, XLogP of 34.15, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(7,27-dithia-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]phenoxazine;17-phenothiazin-10-yl-7,27-dioxa-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)-pentadecaene;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]phenoxazine is sourced from PubChem (CID 158079809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).