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

C44H27NO2 — CID 171433648

IUPACN-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
SMILESc1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccc4c(c2)oc2ccccc24)oc2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C44H27NO2/c1-3-13-28(14-4-1)37-26-38-42(47-44-36-21-10-8-18-32(36)31-17-7-9-20-35(31)43(38)44)27-39(37)45(29-15-5-2-6-16-29)30-23-24-34-33-19-11-12-22-40(33)46-41(34)25-30/h1-27H
InChIKeyRFQNECONXYEZDN-UHFFFAOYSA-N
MW601.71 g/mol
LogP12.93
Rot. Bonds4

About 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

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 (PubChem CID 171433648) has the molecular formula C44H27NO2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID171433648
Molecular FormulaC44H27NO2
Molecular Weight601.71 g/mol
Exact Mass601.20
IUPAC NameN-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
SMILESc1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccc4c(c2)oc2ccccc24)oc2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C44H27NO2/c1-3-13-28(14-4-1)37-26-38-42(47-44-36-21-10-8-18-32(36)31-17-7-9-20-35(31)43(38)44)27-39(37)45(29-15-5-2-6-16-29)30-23-24-34-33-19-11-12-22-40(33)46-41(34)25-30/h1-27H
InChIKeyRFQNECONXYEZDN-UHFFFAOYSA-N
XLogP12.93
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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

3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 134471561
3-N-dibenzofuran-3-yl-4,6-diphenyl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
CID 118603848
N-dibenzothiophen-3-yl-N,18-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-17-amine
CID 171433480
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
2-dibenzofuran-3-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 135277334
N-dibenzofuran-3-yl-N,5-diphenylnaphtho[1,2-b][1]benzofuran-10-amine
CID 167144409
4-phenyl-N-[4-(17-phenyl-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-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171433109
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
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
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 121241788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c(cc2N(c2ccccc2)c2ccc4c(c2)oc2ccccc24)oc2c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is RFQNECONXYEZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO2/c1-3-13-28(14-4-1)37-26-38-42(47-44-36-21-10-8-18-32(36)31-17-7-9-20-35(31)43(38)44)27-39(37)45(29-15-5-2-6-16-29)30-23-24-34-33-19-11-12-22-40(33)46-41(34)25-30/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 601.71 g/mol, XLogP of 12.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171433648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).