13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene

C76H47N6O2PS — CID 134317241

IUPAC13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene
SMILESCc1ccc2c(c1)Cc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)c2c5c1P4(=S)c1c(cc(-n4c6ccccc6c6ccccc64)c4c1N3c1ccc(C)cc1O4)N5c1ccc(C)cc1O2
InChIInChI=1S/C76H47N6O2PS/c1-41-28-31-52-44(34-41)37-51-61(77-53-22-10-4-16-45(53)46-17-5-11-23-54(46)77)38-64-74-69(51)80(52)65-39-62(78-55-24-12-6-18-47(55)48-19-7-13-25-56(48)78)72-70-75(65)85(74,86)76-66(82(70)60-33-30-43(3)36-68(60)84-72)40-63(73-71(76)81(64)59-32-29-42(2)35-67(59)83-73)79-57-26-14-8-20-49(57)50-21-9-15-27-58(50)79/h4-36,38-40H,37H2,1-3H3
InChIKeyRIBYBVWALIUZED-UHFFFAOYSA-N
MW1139.29 g/mol
LogP19.12
Rot. Bonds3

About 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene

13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene (PubChem CID 134317241) has the molecular formula C76H47N6O2PS and a molecular weight of 1139.29 g/mol. Its IUPAC name is 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene.

Molecular Properties

Compound Name13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene
PubChem CID134317241
Molecular FormulaC76H47N6O2PS
Molecular Weight1139.29 g/mol
Exact Mass1138.32
IUPAC Name13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene
SMILESCc1ccc2c(c1)Cc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)c2c5c1P4(=S)c1c(cc(-n4c6ccccc6c6ccccc64)c4c1N3c1ccc(C)cc1O4)N5c1ccc(C)cc1O2
InChIInChI=1S/C76H47N6O2PS/c1-41-28-31-52-44(34-41)37-51-61(77-53-22-10-4-16-45(53)46-17-5-11-23-54(46)77)38-64-74-69(51)80(52)65-39-62(78-55-24-12-6-18-47(55)48-19-7-13-25-56(48)78)72-70-75(65)85(74,86)76-66(82(70)60-33-30-43(3)36-68(60)84-72)40-63(73-71(76)81(64)59-32-29-42(2)35-67(59)83-73)79-57-26-14-8-20-49(57)50-21-9-15-27-58(50)79/h4-36,38-40H,37H2,1-3H3
InChIKeyRIBYBVWALIUZED-UHFFFAOYSA-N
XLogP19.12
TPSA42.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.29
LogP ≤ 519.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene?
The IUPAC name of 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene (CID 134317241) is 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene.
What is the SMILES notation for 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene?
The canonical SMILES for 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene is Cc1ccc2c(c1)Cc1c(-n3c4ccccc4c4ccccc43)cc3c4c1N2c1cc(-n2c5ccccc5c5ccccc52)c2c5c1P4(=S)c1c(cc(-n4c6ccccc6c6ccccc64)c4c1N3c1ccc(C)cc1O4)N5c1ccc(C)cc1O2.
What is the InChIKey of 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene?
The InChIKey is RIBYBVWALIUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N6O2PS/c1-41-28-31-52-44(34-41)37-51-61(77-53-22-10-4-16-45(53)46-17-5-11-23-54(46)77)38-64-74-69(51)80(52)65-39-62(78-55-24-12-6-18-47(55)48-19-7-13-25-56(48)78)72-70-75(65)85(74,86)76-66(82(70)60-33-30-43(3)36-68(60)84-72)40-63(73-71(76)81(64)59-32-29-42(2)35-67(59)83-73)79-57-26-14-8-20-49(57)50-21-9-15-27-58(50)79/h4-36,38-40H,37H2,1-3H3.
What are the key properties of 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene?
13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene has a molecular weight of 1139.29 g/mol, XLogP of 19.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13,25,37-tri(carbazol-9-yl)-8,20,32-trimethyl-1-sulfanylidene-11,23-dioxa-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene is sourced from PubChem (CID 134317241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).