6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine

C61H39N3O2 — CID 121260344

IUPAC6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)oc2c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cn5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H39N3O2/c1-4-17-40(18-5-1)46-23-12-14-28-55(46)64(56-29-16-27-50-48-25-13-15-30-57(48)65-60(50)56)44-32-35-52-58(38-44)66-61-51-34-31-41(37-53(51)47-24-10-11-26-49(47)59(52)61)54-36-33-45(39-62-54)63(42-19-6-2-7-20-42)43-21-8-3-9-22-43/h1-39H
InChIKeyABAHHRDGMRGKPD-UHFFFAOYSA-N
MW846.00 g/mol
LogP17.46
Rot. Bonds8

About 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine

6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine (PubChem CID 121260344) has the molecular formula C61H39N3O2 and a molecular weight of 846.00 g/mol. Its IUPAC name is 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine.

Molecular Properties

Compound Name6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine
PubChem CID121260344
Molecular FormulaC61H39N3O2
Molecular Weight846.00 g/mol
Exact Mass845.30
IUPAC Name6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)oc2c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cn5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C61H39N3O2/c1-4-17-40(18-5-1)46-23-12-14-28-55(46)64(56-29-16-27-50-48-25-13-15-30-57(48)65-60(50)56)44-32-35-52-58(38-44)66-61-51-34-31-41(37-53(51)47-24-10-11-26-49(47)59(52)61)54-36-33-45(39-62-54)63(42-19-6-2-7-20-42)43-21-8-3-9-22-43/h1-39H
InChIKeyABAHHRDGMRGKPD-UHFFFAOYSA-N
XLogP17.46
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine 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

18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-5-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260290
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260528
N-dibenzofuran-1-yl-N-(2-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
CID 130465131
N-dibenzofuran-1-yl-N-(2-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464712
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 160905734
5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140708975
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 174321866
6-(3-dibenzofuran-4-ylphenyl)-N,N-bis(4-phenylphenyl)pyridin-3-amine
CID 121299023
N-[4-(2-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 164744376
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 169064628
N-[3-[2-(N-dibenzofuran-4-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 167087215
N-dibenzofuran-3-yl-N,17-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433648

Frequently Asked Questions

What is the IUPAC name of 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine?
The IUPAC name of 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine (CID 121260344) is 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine.
What is the SMILES notation for 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine?
The canonical SMILES for 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)oc2c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cn5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine?
The InChIKey is ABAHHRDGMRGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3O2/c1-4-17-40(18-5-1)46-23-12-14-28-55(46)64(56-29-16-27-50-48-25-13-15-30-57(48)65-60(50)56)44-32-35-52-58(38-44)66-61-51-34-31-41(37-53(51)47-24-10-11-26-49(47)59(52)61)54-36-33-45(39-62-54)63(42-19-6-2-7-20-42)43-21-8-3-9-22-43/h1-39H.
What are the key properties of 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine?
6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine has a molecular weight of 846.00 g/mol, XLogP of 17.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[18-(N-dibenzofuran-4-yl-2-phenylanilino)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]-N,N-diphenylpyridin-3-amine is sourced from PubChem (CID 121260344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).