3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine

C56H34N2O3 — CID 170410406

IUPAC3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)oc3ccc5ccc6ccccc6c5c34)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C56H34N2O3/c1-2-12-37(13-3-1)57(41-24-27-46-44-17-6-8-19-49(44)60-53(46)33-41)38-14-10-15-39(31-38)58(40-26-30-51-48(32-40)45-18-7-9-20-50(45)59-51)42-25-28-47-54(34-42)61-52-29-23-36-22-21-35-11-4-5-16-43(35)55(36)56(47)52/h1-34H
InChIKeyMNHDKLXFTOGYIJ-UHFFFAOYSA-N
MW782.90 g/mol
LogP16.63
Rot. Bonds6

About 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine

3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine (PubChem CID 170410406) has the molecular formula C56H34N2O3 and a molecular weight of 782.90 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
PubChem CID170410406
Molecular FormulaC56H34N2O3
Molecular Weight782.90 g/mol
Exact Mass782.26
IUPAC Name3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)oc3ccc5ccc6ccccc6c5c34)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C56H34N2O3/c1-2-12-37(13-3-1)57(41-24-27-46-44-17-6-8-19-49(44)60-53(46)33-41)38-14-10-15-39(31-38)58(40-26-30-51-48(32-40)45-18-7-9-20-50(45)59-51)42-25-28-47-54(34-42)61-52-29-23-36-22-21-35-11-4-5-16-43(35)55(36)56(47)52/h1-34H
InChIKeyMNHDKLXFTOGYIJ-UHFFFAOYSA-N
XLogP16.63
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine with MolForge

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Related Compounds

1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087562
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
N-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087784
N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
8-N-dibenzofuran-3-yl-8-N-(4-naphthalen-2-ylphenyl)-2-N,2-N-diphenyldibenzofuran-2,8-diamine
CID 146576029
N,N-diphenyldibenzofuran-2-amine
CID 58038469
2-N-dibenzofuran-3-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-2,7-diamine
CID 146576058
8-N-dibenzofuran-3-yl-2-N,8-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,8-diamine
CID 146576028
N-(9-naphtho[2,1-b][1]benzofuran-9-yldibenzofuran-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170001218

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine (CID 170410406) is 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccc4c(c3)oc3ccc5ccc6ccccc6c5c34)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)oc2ccccc23)cc1.
What is the InChIKey of 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine?
The InChIKey is MNHDKLXFTOGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O3/c1-2-12-37(13-3-1)57(41-24-27-46-44-17-6-8-19-49(44)60-53(46)33-41)38-14-10-15-39(31-38)58(40-26-30-51-48(32-40)45-18-7-9-20-50(45)59-51)42-25-28-47-54(34-42)61-52-29-23-36-22-21-35-11-4-5-16-43(35)55(36)56(47)52/h1-34H.
What are the key properties of 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine?
3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine has a molecular weight of 782.90 g/mol, XLogP of 16.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 170410406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).