2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene

C55H36N3O- — CID 145340270

IUPAC2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene
SMILESc1ccc(C2[N-]C(c3cccc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c4)c3)=NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C55H36N3O/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)46-28-14-30-50-52(46)45-27-10-11-29-49(45)59-50)38-20-13-18-36(32-38)35-17-12-19-37(31-35)47-33-48-41-23-5-4-21-39(41)40-22-6-8-25-43(40)51(48)44-26-9-7-24-42(44)47/h1-33,53,55,57H/q-1
InChIKeyKFKSBFXUEWAZBE-UHFFFAOYSA-N
MW754.91 g/mol
LogP14.65
Rot. Bonds5

About 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene

2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene (PubChem CID 145340270) has the molecular formula C55H36N3O- and a molecular weight of 754.91 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene
PubChem CID145340270
Molecular FormulaC55H36N3O-
Molecular Weight754.91 g/mol
Exact Mass754.29
IUPAC Name2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene
SMILESc1ccc(C2[N-]C(c3cccc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c4)c3)=NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C55H36N3O/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)46-28-14-30-50-52(46)45-27-10-11-29-49(45)59-50)38-20-13-18-36(32-38)35-17-12-19-37(31-35)47-33-48-41-23-5-4-21-39(41)40-22-6-8-25-43(40)51(48)44-26-9-7-24-42(44)47/h1-33,53,55,57H/q-1
InChIKeyKFKSBFXUEWAZBE-UHFFFAOYSA-N
XLogP14.65
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene with MolForge

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Related Compounds

9-[6-[9-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-3-en-2-yl)dibenzofuran-3-yl]dibenzothiophen-4-yl]carbazole
CID 163561171
2-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 137393351
2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 139338040
2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139337904
2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171731269
2,4-diphenyl-6-[1-(3-phenylphenyl)dibenzofuran-3-yl]-3,5-diaza-1-azanidacyclohexa-3,5-diene
CID 163683464
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 137393601
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene?
The IUPAC name of 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene (CID 145340270) is 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene?
The canonical SMILES for 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene is c1ccc(C2[N-]C(c3cccc(-c4cccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c4)c3)=NC(c3cccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene?
The InChIKey is KFKSBFXUEWAZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N3O/c1-2-15-34(16-3-1)53-56-54(58-55(57-53)46-28-14-30-50-52(46)45-27-10-11-29-49(45)59-50)38-20-13-18-36(32-38)35-17-12-19-37(31-35)47-33-48-41-23-5-4-21-39(41)40-22-6-8-25-43(40)51(48)44-26-9-7-24-42(44)47/h1-33,53,55,57H/q-1.
What are the key properties of 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene?
2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene has a molecular weight of 754.91 g/mol, XLogP of 14.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3-diaza-5-azanidacyclohex-3-ene is sourced from PubChem (CID 145340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).