8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

C108H72BN9OP2S — CID 161050899

IUPAC8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.S=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1
InChIInChI=1S/C36H24BN3.C36H24N3OP.C36H24N3PS/c1-4-13-25(14-5-1)38-28-19-10-21-30-34(28)37-35-29(38)20-11-22-31(35)40(27-17-8-3-9-18-27)33-24-12-23-32(36(33)37)39(30)26-15-6-2-7-16-26;40-41-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)41)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)41)37(28)25-13-4-1-5-14-25;41-40-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)40)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)40)37(28)25-13-4-1-5-14-25/h1-24H;2*1-24H
InChIKeyUCCWGNSUDVMZJK-UHFFFAOYSA-N
MW1616.65 g/mol
LogP25.02
Rot. Bonds9

About 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (PubChem CID 161050899) has the molecular formula C108H72BN9OP2S and a molecular weight of 1616.65 g/mol. Its IUPAC name is 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Name8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
PubChem CID161050899
Molecular FormulaC108H72BN9OP2S
Molecular Weight1616.65 g/mol
Exact Mass1615.51
IUPAC Name8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.S=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1
InChIInChI=1S/C36H24BN3.C36H24N3OP.C36H24N3PS/c1-4-13-25(14-5-1)38-28-19-10-21-30-34(28)37-35-29(38)20-11-22-31(35)40(27-17-8-3-9-18-27)33-24-12-23-32(36(33)37)39(30)26-15-6-2-7-16-26;40-41-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)41)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)41)37(28)25-13-4-1-5-14-25;41-40-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)40)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)40)37(28)25-13-4-1-5-14-25/h1-24H;2*1-24H
InChIKeyUCCWGNSUDVMZJK-UHFFFAOYSA-N
XLogP25.02
TPSA46.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.65
LogP ≤ 525.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide with MolForge

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Related Compounds

8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849004
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 163623437
30,30-dimethyl-11,16,22-triphenyl-11,16,22-triaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568286
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
18,24-diphenyl-18,24-diaza-1,4-diboraundecacyclo[17.15.1.13,11.02,17.04,33.05,10.06,31.023,35.025,34.027,32.015,36]hexatriaconta-2(17),3(36),5,7,9,11,13,15,19,21,23(35),25(34),26,28,30,32-hexadecaene
CID 156790835
5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849562
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012

Frequently Asked Questions

What is the IUPAC name of 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The IUPAC name of 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (CID 161050899) is 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.
What is the SMILES notation for 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The canonical SMILES for 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is O=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.S=P12c3c4cccc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cccc(c12)N4c1ccccc1.c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1.
What is the InChIKey of 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The InChIKey is UCCWGNSUDVMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN3.C36H24N3OP.C36H24N3PS/c1-4-13-25(14-5-1)38-28-19-10-21-30-34(28)37-35-29(38)20-11-22-31(35)40(27-17-8-3-9-18-27)33-24-12-23-32(36(33)37)39(30)26-15-6-2-7-16-26;40-41-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)41)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)41)37(28)25-13-4-1-5-14-25;41-40-34-28-19-10-21-30(34)38(26-15-6-2-7-16-26)32-23-12-24-33(36(32)40)39(27-17-8-3-9-18-27)31-22-11-20-29(35(31)40)37(28)25-13-4-1-5-14-25/h1-24H;2*1-24H.
What are the key properties of 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide has a molecular weight of 1616.65 g/mol, XLogP of 25.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-triphenyl-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-triphenyl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is sourced from PubChem (CID 161050899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).