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

C63H43N3O — CID 166700689

IUPAC5-[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
SMILESCC1C/C=C(c2ccc(-c3ccccc3)cc2)\N=C(c2cccc(-c3ccccc3)c2)/N=C\1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2oc3cc4ccccc4cc3c12
InChIInChI=1S/C63H43N3O/c1-40-27-32-56(44-30-28-43(29-31-44)41-15-4-2-5-16-41)64-63(50-24-14-23-45(33-50)42-17-6-3-7-18-42)65-62(40)55-38-51(39-60-61(55)54-35-47-20-9-11-22-49(47)37-59(54)67-60)66-57-26-13-12-25-52(57)53-34-46-19-8-10-21-48(46)36-58(53)66/h2-26,28-40H,27H2,1H3/b56-32-,64-63-,65-62+
InChIKeyCWBOOECTPWHOTE-OFMJJUROSA-N
MW858.06 g/mol
LogP16.64
Rot. Bonds6

About 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

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 (PubChem CID 166700689) has the molecular formula C63H43N3O and a molecular weight of 858.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID166700689
Molecular FormulaC63H43N3O
Molecular Weight858.06 g/mol
Exact Mass857.34
IUPAC Name5-[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
SMILESCC1C/C=C(c2ccc(-c3ccccc3)cc2)\N=C(c2cccc(-c3ccccc3)c2)/N=C\1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2oc3cc4ccccc4cc3c12
InChIInChI=1S/C63H43N3O/c1-40-27-32-56(44-30-28-43(29-31-44)41-15-4-2-5-16-41)64-63(50-24-14-23-45(33-50)42-17-6-3-7-18-42)65-62(40)55-38-51(39-60-61(55)54-35-47-20-9-11-22-49(47)37-59(54)67-60)66-57-26-13-12-25-52(57)53-34-46-19-8-10-21-48(46)36-58(53)66/h2-26,28-40H,27H2,1H3/b56-32-,64-63-,65-62+
InChIKeyCWBOOECTPWHOTE-OFMJJUROSA-N
XLogP16.64
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 164714701
5-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 163915985
5-[1-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 164714953
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
5-[1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 164715042
5-[1-[4-naphthalen-2-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 164714605
5-[1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole;12-[1-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)dibenzofuran-3-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;12-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-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 164960041
5-[3-naphtho[2,3-b][1]benzofuran-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155431025
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]benzo[b]carbazole
CID 166495763
5-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 164714928
5-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 146491311
9-[1-phenyl-7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 166496025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C/C=C(c2ccc(-c3ccccc3)cc2)\N=C(c2cccc(-c3ccccc3)c2)/N=C\1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2oc3cc4ccccc4cc3c12.
What is the InChIKey of 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?
The InChIKey is CWBOOECTPWHOTE-OFMJJUROSA-N. The full InChI is InChI=1S/C63H43N3O/c1-40-27-32-56(44-30-28-43(29-31-44)41-15-4-2-5-16-41)64-63(50-24-14-23-45(33-50)42-17-6-3-7-18-42)65-62(40)55-38-51(39-60-61(55)54-35-47-20-9-11-22-49(47)37-59(54)67-60)66-57-26-13-12-25-52(57)53-34-46-19-8-10-21-48(46)36-58(53)66/h2-26,28-40H,27H2,1H3/b56-32-,64-63-,65-62+.
What are the key properties of 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?
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 has a molecular weight of 858.06 g/mol, XLogP of 16.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166700689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).