6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine

C65H42N2O2 — CID 144918847

IUPAC6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
SMILESC1=Cc2oc3c(N(c4cccc(-c5ccccc5)c4)c4ccc5ccc6c(N(c7cccc(-c8ccccc8)c7)c7cccc8c7oc7ccccc78)ccc7ccc4c5c76)cccc3c2C=CC1
InChIInChI=1S/C65H42N2O2/c1-4-16-42(17-5-1)46-20-12-22-48(40-46)66(58-28-14-26-52-50-24-8-3-9-30-60(50)68-64(52)58)56-38-34-44-33-37-55-57(39-35-45-32-36-54(56)62(44)63(45)55)67(49-23-13-21-47(41-49)43-18-6-2-7-19-43)59-29-15-27-53-51-25-10-11-31-61(51)69-65(53)59/h1-2,4-41H,3H2
InChIKeyKDFBRIJVDNJCCX-UHFFFAOYSA-N
MW883.06 g/mol
LogP18.93
Rot. Bonds8

About 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine

6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine (PubChem CID 144918847) has the molecular formula C65H42N2O2 and a molecular weight of 883.06 g/mol. Its IUPAC name is 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
PubChem CID144918847
Molecular FormulaC65H42N2O2
Molecular Weight883.06 g/mol
Exact Mass882.32
IUPAC Name6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
SMILESC1=Cc2oc3c(N(c4cccc(-c5ccccc5)c4)c4ccc5ccc6c(N(c7cccc(-c8ccccc8)c7)c7cccc8c7oc7ccccc78)ccc7ccc4c5c76)cccc3c2C=CC1
InChIInChI=1S/C65H42N2O2/c1-4-16-42(17-5-1)46-20-12-22-48(40-46)66(58-28-14-26-52-50-24-8-3-9-30-60(50)68-64(52)58)56-38-34-44-33-37-55-57(39-35-45-32-36-54(56)62(44)63(45)55)67(49-23-13-21-47(41-49)43-18-6-2-7-19-43)59-29-15-27-53-51-25-10-11-31-61(51)69-65(53)59/h1-2,4-41H,3H2
InChIKeyKDFBRIJVDNJCCX-UHFFFAOYSA-N
XLogP18.93
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086684
N-dibenzofuran-4-yl-1-phenyl-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 171435515
2-[3-(N-[6-(N-dibenzofuran-4-yl-2-phenylanilino)pyren-1-yl]-2-phenylanilino)phenyl]phenol;ethane
CID 142298110
N-phenyl-N-[6-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012557
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
N-[3-[3-[dibenzofuran-4-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 167086293
N-[4-[15'-[4-(N-dibenzofuran-4-ylanilino)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]phenyl]-N-phenyl-8H-cyclohepta[b][1]benzofuran-4-amine
CID 145353219
N-(3-naphthalen-2-ylphenyl)-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 167324321
N-[6-[4-(N-(2,4-diphenylphenyl)-4-methylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine;N-[6-[4-(4-methyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 161073690
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[1-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]cyclopentyl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 146822139

Frequently Asked Questions

What is the IUPAC name of 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine (CID 144918847) is 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine is C1=Cc2oc3c(N(c4cccc(-c5ccccc5)c4)c4ccc5ccc6c(N(c7cccc(-c8ccccc8)c7)c7cccc8c7oc7ccccc78)ccc7ccc4c5c76)cccc3c2C=CC1.
What is the InChIKey of 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is KDFBRIJVDNJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2O2/c1-4-16-42(17-5-1)46-20-12-22-48(40-46)66(58-28-14-26-52-50-24-8-3-9-30-60(50)68-64(52)58)56-38-34-44-33-37-55-57(39-35-45-32-36-54(56)62(44)63(45)55)67(49-23-13-21-47(41-49)43-18-6-2-7-19-43)59-29-15-27-53-51-25-10-11-31-61(51)69-65(53)59/h1-2,4-41H,3H2.
What are the key properties of 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 883.06 g/mol, XLogP of 18.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(8H-cyclohepta[b][1]benzofuran-4-yl)-1-N-dibenzofuran-4-yl-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 144918847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).