12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C63H34N4OS2 — CID 163587969

IUPAC12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n1)c1oc3ccccc3c12
InChIInChI=1S/C63H34N4OS2/c1-3-13-37-31-52-49(28-35(37)11-1)50-29-36-12-2-4-14-38(36)32-53(50)67(52)42-23-26-43-41(27-42)30-51(60-59(43)48-17-5-8-18-54(48)68-60)63-65-61(39-21-24-46-44-15-6-9-19-55(44)69-57(46)33-39)64-62(66-63)40-22-25-47-45-16-7-10-20-56(45)70-58(47)34-40/h1-34H
InChIKeyGNCGTERJGGOAPN-UHFFFAOYSA-N
MW927.13 g/mol
LogP18.06
Rot. Bonds4

About 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 163587969) has the molecular formula C63H34N4OS2 and a molecular weight of 927.13 g/mol. Its IUPAC name is 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID163587969
Molecular FormulaC63H34N4OS2
Molecular Weight927.13 g/mol
Exact Mass926.22
IUPAC Name12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n1)c1oc3ccccc3c12
InChIInChI=1S/C63H34N4OS2/c1-3-13-37-31-52-49(28-35(37)11-1)50-29-36-12-2-4-14-38(36)32-53(50)67(52)42-23-26-43-41(27-42)30-51(60-59(43)48-17-5-8-18-54(48)68-60)63-65-61(39-21-24-46-44-15-6-9-19-55(44)69-57(46)33-39)64-62(66-63)40-22-25-47-45-16-7-10-20-56(45)70-58(47)34-40/h1-34H
InChIKeyGNCGTERJGGOAPN-UHFFFAOYSA-N
XLogP18.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163644582
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347924
12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166699766
12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 163866220
12-[3-[4-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167347908
12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163447930
5-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-3-dibenzothiophen-3-ylphenyl]benzo[b]carbazole
CID 155430720
12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163657169
12-[6-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163515848
5-[6-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 163765583
12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163818534
9-dibenzothiophen-3-yl-3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 164849997

Frequently Asked Questions

What is the IUPAC name of 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 163587969) is 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n1)c1oc3ccccc3c12.
What is the InChIKey of 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is GNCGTERJGGOAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4OS2/c1-3-13-37-31-52-49(28-35(37)11-1)50-29-36-12-2-4-14-38(36)32-53(50)67(52)42-23-26-43-41(27-42)30-51(60-59(43)48-17-5-8-18-54(48)68-60)63-65-61(39-21-24-46-44-15-6-9-19-55(44)69-57(46)33-39)64-62(66-63)40-22-25-47-45-16-7-10-20-56(45)70-58(47)34-40/h1-34H.
What are the key properties of 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 927.13 g/mol, XLogP of 18.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 163587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).