20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

C67H39N5OS — CID 129126319

IUPAC20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6oc7cccc(-c8ccc9c(c8)c8c%10ccccc%10c%10c%11ccccc%11sc%10c8n9-c8ccccc8)c7c6c5)ccc43)n2)cc1
InChIInChI=1S/C67H39N5OS/c1-4-17-40(18-5-1)65-68-66(41-19-6-2-7-20-41)70-67(69-65)72-54-28-14-12-23-47(54)51-37-42(31-34-55(51)72)43-33-36-57-53(38-43)60-46(27-16-29-58(60)73-57)44-32-35-56-52(39-44)61-48-24-10-11-25-49(48)62-50-26-13-15-30-59(50)74-64(62)63(61)71(56)45-21-8-3-9-22-45/h1-39H
InChIKeyVWEDPXHVDBTRLF-UHFFFAOYSA-N
MW962.15 g/mol
LogP18.15
Rot. Bonds6

About 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (PubChem CID 129126319) has the molecular formula C67H39N5OS and a molecular weight of 962.15 g/mol. Its IUPAC name is 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
PubChem CID129126319
Molecular FormulaC67H39N5OS
Molecular Weight962.15 g/mol
Exact Mass961.29
IUPAC Name20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6oc7cccc(-c8ccc9c(c8)c8c%10ccccc%10c%10c%11ccccc%11sc%10c8n9-c8ccccc8)c7c6c5)ccc43)n2)cc1
InChIInChI=1S/C67H39N5OS/c1-4-17-40(18-5-1)65-68-66(41-19-6-2-7-20-41)70-67(69-65)72-54-28-14-12-23-47(54)51-37-42(31-34-55(51)72)43-33-36-57-53(38-43)60-46(27-16-29-58(60)73-57)44-32-35-56-52(39-44)61-48-24-10-11-25-49(48)62-50-26-13-15-30-59(50)74-64(62)63(61)71(56)45-21-8-3-9-22-45/h1-39H
InChIKeyVWEDPXHVDBTRLF-UHFFFAOYSA-N
XLogP18.15
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.15
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (CID 129126319) is 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6oc7cccc(-c8ccc9c(c8)c8c%10ccccc%10c%10c%11ccccc%11sc%10c8n9-c8ccccc8)c7c6c5)ccc43)n2)cc1.
What is the InChIKey of 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The InChIKey is VWEDPXHVDBTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H39N5OS/c1-4-17-40(18-5-1)65-68-66(41-19-6-2-7-20-41)70-67(69-65)72-54-28-14-12-23-47(54)51-37-42(31-34-55(51)72)43-33-36-57-53(38-43)60-46(27-16-29-58(60)73-57)44-32-35-56-52(39-44)61-48-24-10-11-25-49(48)62-50-26-13-15-30-59(50)74-64(62)63(61)71(56)45-21-8-3-9-22-45/h1-39H.
What are the key properties of 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene has a molecular weight of 962.15 g/mol, XLogP of 18.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 129126319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).