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

C53H37N3O2 — CID 174004499

IUPAC5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESCC1C/C=C(/c2ccc3c(c2)oc2ccccc23)NC(c2ccc(-n3c4ccccc4c4cc5ccccc5cc43)c3oc4ccccc4c23)N=C1c1ccccc1
InChIInChI=1S/C53H37N3O2/c1-32-23-27-43(36-24-25-39-38-18-8-11-21-47(38)57-49(39)31-36)54-53(55-51(32)33-13-3-2-4-14-33)41-26-28-45(52-50(41)40-19-9-12-22-48(40)58-52)56-44-20-10-7-17-37(44)42-29-34-15-5-6-16-35(34)30-46(42)56/h2-22,24-32,53-54H,23H2,1H3/b43-27-,55-51?
InChIKeyQAWVQDVIIVBDPV-IFBCOCCHSA-N
MW747.90 g/mol
LogP13.89
Rot. Bonds4

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

5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 174004499) has the molecular formula C53H37N3O2 and a molecular weight of 747.90 g/mol. Its IUPAC name is 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
PubChem CID174004499
Molecular FormulaC53H37N3O2
Molecular Weight747.90 g/mol
Exact Mass747.29
IUPAC Name5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
SMILESCC1C/C=C(/c2ccc3c(c2)oc2ccccc23)NC(c2ccc(-n3c4ccccc4c4cc5ccccc5cc43)c3oc4ccccc4c23)N=C1c1ccccc1
InChIInChI=1S/C53H37N3O2/c1-32-23-27-43(36-24-25-39-38-18-8-11-21-47(38)57-49(39)31-36)54-53(55-51(32)33-13-3-2-4-14-33)41-26-28-45(52-50(41)40-19-9-12-22-48(40)58-52)56-44-20-10-7-17-37(44)42-29-34-15-5-6-16-35(34)30-46(42)56/h2-22,24-32,53-54H,23H2,1H3/b43-27-,55-51?
InChIKeyQAWVQDVIIVBDPV-IFBCOCCHSA-N
XLogP13.89
TPSA55.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole with MolForge

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Related Compounds

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-[1-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164714933
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164715102
5-[1-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164714899
5-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 166699493
12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-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 166699542
5-[1-(4-dibenzofuran-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714677
5-[10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 167424160
12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 164715133
9-[1-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 167032741
7-[1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 155158730
5-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]benzo[b]carbazole
CID 163768078

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole (CID 174004499) is 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole is CC1C/C=C(/c2ccc3c(c2)oc2ccccc23)NC(c2ccc(-n3c4ccccc4c4cc5ccccc5cc43)c3oc4ccccc4c23)N=C1c1ccccc1.
What is the InChIKey of 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
The InChIKey is QAWVQDVIIVBDPV-IFBCOCCHSA-N. The full InChI is InChI=1S/C53H37N3O2/c1-32-23-27-43(36-24-25-39-38-18-8-11-21-47(38)57-49(39)31-36)54-53(55-51(32)33-13-3-2-4-14-33)41-26-28-45(52-50(41)40-19-9-12-22-48(40)58-52)56-44-20-10-7-17-37(44)42-29-34-15-5-6-16-35(34)30-46(42)56/h2-22,24-32,53-54H,23H2,1H3/b43-27-,55-51?.
What are the key properties of 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole?
5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 747.90 g/mol, XLogP of 13.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 174004499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).