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

C61H39N3O2 — CID 167043980

IUPAC5-[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
SMILESCC1C/C=C(c2cc3c(cc2-n2c4ccccc4c4cc5ccccc5cc42)oc2c4ccccc4ccc32)\N=C(c2cccc3ccccc23)/N=C\1c1cccc2oc3ccccc3c12
InChIInChI=1S/C61H39N3O2/c1-36-28-31-51(62-61(45-23-12-18-37-14-4-6-19-41(37)45)63-59(36)47-24-13-27-56-58(47)46-22-9-11-26-55(46)65-56)50-34-49-44-30-29-38-15-5-7-20-42(38)60(44)66-57(49)35-54(50)64-52-25-10-8-21-43(52)48-32-39-16-2-3-17-40(39)33-53(48)64/h2-27,29-36H,28H2,1H3/b51-31-,62-61-,63-59+
InChIKeyYAPHIBUHEFOIOO-JIWSOMTKSA-N
MW846.00 g/mol
LogP16.36
Rot. Bonds4

About 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

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 (PubChem CID 167043980) has the molecular formula C61H39N3O2 and a molecular weight of 846.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167043980
Molecular FormulaC61H39N3O2
Molecular Weight846.00 g/mol
Exact Mass845.30
IUPAC Name5-[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
SMILESCC1C/C=C(c2cc3c(cc2-n2c4ccccc4c4cc5ccccc5cc42)oc2c4ccccc4ccc32)\N=C(c2cccc3ccccc23)/N=C\1c1cccc2oc3ccccc3c12
InChIInChI=1S/C61H39N3O2/c1-36-28-31-51(62-61(45-23-12-18-37-14-4-6-19-41(37)45)63-59(36)47-24-13-27-56-58(47)46-22-9-11-26-55(46)65-56)50-34-49-44-30-29-38-15-5-7-20-42(38)60(44)66-57(49)35-54(50)64-52-25-10-8-21-43(52)48-32-39-16-2-3-17-40(39)33-53(48)64/h2-27,29-36H,28H2,1H3/b51-31-,62-61-,63-59+
InChIKeyYAPHIBUHEFOIOO-JIWSOMTKSA-N
XLogP16.36
TPSA55.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
12-[9-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-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 167347817
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-[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
12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-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 166699533
12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-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 155043128
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-[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-[9-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 167347585
12-[9-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-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 167347535
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-[10-(4-carbazol-9-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 167347761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C/C=C(c2cc3c(cc2-n2c4ccccc4c4cc5ccccc5cc42)oc2c4ccccc4ccc32)\N=C(c2cccc3ccccc23)/N=C\1c1cccc2oc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is YAPHIBUHEFOIOO-JIWSOMTKSA-N. The full InChI is InChI=1S/C61H39N3O2/c1-36-28-31-51(62-61(45-23-12-18-37-14-4-6-19-41(37)45)63-59(36)47-24-13-27-56-58(47)46-22-9-11-26-55(46)65-56)50-34-49-44-30-29-38-15-5-7-20-42(38)60(44)66-57(49)35-54(50)64-52-25-10-8-21-43(52)48-32-39-16-2-3-17-40(39)33-53(48)64/h2-27,29-36H,28H2,1H3/b51-31-,62-61-,63-59+.
What are the key properties of 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?
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 has a molecular weight of 846.00 g/mol, XLogP of 16.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167043980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).