5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole

C62H41N3OS2 — CID 163743140

IUPAC5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
SMILESC1=C(C2=CCC(n3c4ccccc4c4cc5ccccc5cc43)c3oc4c(ccc5ccccc54)c32)NC(c2ccc3c(c2)sc2ccccc23)N=C(c2ccc3c(c2)sc2ccccc23)CC1
InChIInChI=1S/C62H41N3OS2/c1-2-14-38-33-54-49(32-37(38)13-1)42-16-5-8-21-52(42)65(54)53-31-30-47(59-48-29-24-36-12-3-4-15-41(36)60(48)66-61(53)59)51-20-11-19-50(39-25-27-45-43-17-6-9-22-55(43)67-57(45)34-39)63-62(64-51)40-26-28-46-44-18-7-10-23-56(44)68-58(46)35-40/h1-10,12-18,20-30,32-35,53,62,64H,11,19,31H2
InChIKeyLJNCMSZOWXDIGR-UHFFFAOYSA-N
MW908.16 g/mol
LogP17.41
Rot. Bonds4

About 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole

5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole (PubChem CID 163743140) has the molecular formula C62H41N3OS2 and a molecular weight of 908.16 g/mol. Its IUPAC name is 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
PubChem CID163743140
Molecular FormulaC62H41N3OS2
Molecular Weight908.16 g/mol
Exact Mass907.27
IUPAC Name5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
SMILESC1=C(C2=CCC(n3c4ccccc4c4cc5ccccc5cc43)c3oc4c(ccc5ccccc54)c32)NC(c2ccc3c(c2)sc2ccccc23)N=C(c2ccc3c(c2)sc2ccccc23)CC1
InChIInChI=1S/C62H41N3OS2/c1-2-14-38-33-54-49(32-37(38)13-1)42-16-5-8-21-52(42)65(54)53-31-30-47(59-48-29-24-36-12-3-4-15-41(36)60(48)66-61(53)59)51-20-11-19-50(39-25-27-45-43-17-6-9-22-55(43)67-57(45)34-39)63-62(64-51)40-26-28-46-44-18-7-10-23-56(44)68-58(46)35-40/h1-10,12-18,20-30,32-35,53,62,64H,11,19,31H2
InChIKeyLJNCMSZOWXDIGR-UHFFFAOYSA-N
XLogP17.41
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.16
LogP ≤ 517.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole with MolForge

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Related Compounds

5-[4-(4-dibenzothiophen-3-yl-7-methyl-2-phenyl-1,2,5,6,7,8-hexahydro-1,3-diazocin-8-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 174004516
5-[5-(6-dibenzothiophen-3-yl-4-naphthalen-2-yl-1,2,5,6-tetrahydropyrimidin-2-yl)naphtho[1,2-b][1]benzothiol-6-yl]benzo[b]carbazole
CID 155035526
5-[7-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 164714703
5-[6-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)naphtho[3,2-b][1]benzofuran-11-yl]benzo[b]carbazole
CID 166699122
2-dibenzothiophen-3-yl-5-methylbenzo[b]carbazole
CID 126631809
5-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166699317
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
2-dibenzofuran-3-yl-4-(2-dibenzothiophen-3-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250208
2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine
CID 166962810
5-[8-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 155042232
5-[7-[2-naphthalen-2-yl-4-(9-phenylcarbazol-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 166699900
5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699937

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole?
The IUPAC name of 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole (CID 163743140) is 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole?
The canonical SMILES for 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole is C1=C(C2=CCC(n3c4ccccc4c4cc5ccccc5cc43)c3oc4c(ccc5ccccc54)c32)NC(c2ccc3c(c2)sc2ccccc23)N=C(c2ccc3c(c2)sc2ccccc23)CC1.
What is the InChIKey of 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole?
The InChIKey is LJNCMSZOWXDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3OS2/c1-2-14-38-33-54-49(32-37(38)13-1)42-16-5-8-21-52(42)65(54)53-31-30-47(59-48-29-24-36-12-3-4-15-41(36)60(48)66-61(53)59)51-20-11-19-50(39-25-27-45-43-17-6-9-22-55(43)67-57(45)34-39)63-62(64-51)40-26-28-46-44-18-7-10-23-56(44)68-58(46)35-40/h1-10,12-18,20-30,32-35,53,62,64H,11,19,31H2.
What are the key properties of 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole?
5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole has a molecular weight of 908.16 g/mol, XLogP of 17.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole is sourced from PubChem (CID 163743140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).