5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole

C61H43N3OS — CID 155038171

IUPAC5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C2CCC1CCC/C(c2cccc3sc4ccccc4c23)=N\C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)=N/1
InChIInChI=1S/C61H43N3OS/c1-2-16-38-36-54-51(35-37(38)15-1)45-22-7-10-27-53(45)64(54)59-50(34-33-47-46-23-8-11-28-55(46)65-60(47)59)61-62-39(31-32-44-42-20-5-3-18-40(42)41-19-4-6-21-43(41)44)17-13-26-52(63-61)48-25-14-30-57-58(48)49-24-9-12-29-56(49)66-57/h1-12,14-16,18-25,27-30,33-36,39,44H,13,17,26,31-32H2/b62-61-,63-52+
InChIKeyMHZPTXLJUBPLBN-WGPRIXEOSA-N
MW866.10 g/mol
LogP16.59
Rot. Bonds6

About 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole

5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 155038171) has the molecular formula C61H43N3OS and a molecular weight of 866.10 g/mol. Its IUPAC name is 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
PubChem CID155038171
Molecular FormulaC61H43N3OS
Molecular Weight866.10 g/mol
Exact Mass865.31
IUPAC Name5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C2CCC1CCC/C(c2cccc3sc4ccccc4c23)=N\C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)=N/1
InChIInChI=1S/C61H43N3OS/c1-2-16-38-36-54-51(35-37(38)15-1)45-22-7-10-27-53(45)64(54)59-50(34-33-47-46-23-8-11-28-55(46)65-60(47)59)61-62-39(31-32-44-42-20-5-3-18-40(42)41-19-4-6-21-43(41)44)17-13-26-52(63-61)48-25-14-30-57-58(48)49-24-9-12-29-56(49)66-57/h1-12,14-16,18-25,27-30,33-36,39,44H,13,17,26,31-32H2/b62-61-,63-52+
InChIKeyMHZPTXLJUBPLBN-WGPRIXEOSA-N
XLogP16.59
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole with MolForge

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Related Compounds

5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155037887
5-[3-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700141
5-[3-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700137
5-[3-dibenzofuran-4-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430956
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
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155043263
5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
CID 166699519
5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430958
5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700225
5-[4-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 167347963
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
12-[4-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-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 167348106

Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole (CID 155038171) is 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole is c1ccc2c(c1)-c1ccccc1C2CCC1CCC/C(c2cccc3sc4ccccc4c23)=N\C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)=N/1.
What is the InChIKey of 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The InChIKey is MHZPTXLJUBPLBN-WGPRIXEOSA-N. The full InChI is InChI=1S/C61H43N3OS/c1-2-16-38-36-54-51(35-37(38)15-1)45-22-7-10-27-53(45)64(54)59-50(34-33-47-46-23-8-11-28-55(46)65-60(47)59)61-62-39(31-32-44-42-20-5-3-18-40(42)41-19-4-6-21-43(41)44)17-13-26-52(63-61)48-25-14-30-57-58(48)49-24-9-12-29-56(49)66-57/h1-12,14-16,18-25,27-30,33-36,39,44H,13,17,26,31-32H2/b62-61-,63-52+.
What are the key properties of 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 866.10 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[8-dibenzothiophen-1-yl-4-[2-(9H-fluoren-9-yl)ethyl]-4,5,6,7-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 155038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).