5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole

C59H39N3O2 — CID 166700384

IUPAC5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESCC1C/C=C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)\N=C(c2ccc(-c3ccccc3)cc2)/N=C\1c1cccc2c1oc1ccccc12
InChIInChI=1S/C59H39N3O2/c1-36-26-33-50(60-59(39-29-27-38(28-30-39)37-14-3-2-4-15-37)61-55(36)48-22-13-21-45-43-19-8-11-24-53(43)63-57(45)48)47-32-31-46-44-20-9-12-25-54(44)64-58(46)56(47)62-51-23-10-7-18-42(51)49-34-40-16-5-6-17-41(40)35-52(49)62/h2-25,27-36H,26H2,1H3/b50-33-,60-59-,61-55+
InChIKeyVQJUZCAZLZIXPF-SQAGETJVSA-N
MW821.98 g/mol
LogP15.72
Rot. Bonds5

About 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole

5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 166700384) has the molecular formula C59H39N3O2 and a molecular weight of 821.98 g/mol. Its IUPAC name is 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
PubChem CID166700384
Molecular FormulaC59H39N3O2
Molecular Weight821.98 g/mol
Exact Mass821.30
IUPAC Name5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESCC1C/C=C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)\N=C(c2ccc(-c3ccccc3)cc2)/N=C\1c1cccc2c1oc1ccccc12
InChIInChI=1S/C59H39N3O2/c1-36-26-33-50(60-59(39-29-27-38(28-30-39)37-14-3-2-4-15-37)61-55(36)48-22-13-21-45-43-19-8-11-24-53(43)63-57(45)48)47-32-31-46-44-20-9-12-25-54(44)64-58(46)56(47)62-51-23-10-7-18-42(51)49-34-40-16-5-6-17-41(40)35-52(49)62/h2-25,27-36H,26H2,1H3/b50-33-,60-59-,61-55+
InChIKeyVQJUZCAZLZIXPF-SQAGETJVSA-N
XLogP15.72
TPSA55.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-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 166700176
5-[3-[4-(9-phenylcarbazol-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699199
5-[8-[(7E)-4-dibenzofuran-1-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 167043980
12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-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 166699164
5-[1-[(7E)-5-methyl-2-(3-phenylphenyl)-8-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-4-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 166700689
5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
CID 167347968
5-[3-dibenzofuran-4-yl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430338
5-[3-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700141
5-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621999
12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-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 166700637
5-[3-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700137

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole (CID 166700384) is 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole is CC1C/C=C(c2ccc3c(oc4ccccc43)c2-n2c3ccccc3c3cc4ccccc4cc32)\N=C(c2ccc(-c3ccccc3)cc2)/N=C\1c1cccc2c1oc1ccccc12.
What is the InChIKey of 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The InChIKey is VQJUZCAZLZIXPF-SQAGETJVSA-N. The full InChI is InChI=1S/C59H39N3O2/c1-36-26-33-50(60-59(39-29-27-38(28-30-39)37-14-3-2-4-15-37)61-55(36)48-22-13-21-45-43-19-8-11-24-53(43)63-57(45)48)47-32-31-46-44-20-9-12-25-54(44)64-58(46)56(47)62-51-23-10-7-18-42(51)49-34-40-16-5-6-17-41(40)35-52(49)62/h2-25,27-36H,26H2,1H3/b50-33-,60-59-,61-55+.
What are the key properties of 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole?
5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 821.98 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 166700384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).