N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine

C132H75N3O5S4 — CID 161110805

IUPACN-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)c3cccc4c3sc3ccccc34)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12
InChIInChI=1S/2C44H25NO2S.C44H25NOS2/c1-4-10-37-31(7-1)33-20-18-30(25-40(33)47-37)45(29-19-21-39-36(24-29)32-8-2-5-11-38(32)46-39)28-17-15-26-13-14-27-16-22-42-44(43(27)35(26)23-28)34-9-3-6-12-41(34)48-42;1-4-10-37-31(7-1)33-20-18-29(24-39(33)46-37)45(30-19-21-34-32-8-2-5-11-38(32)47-40(34)25-30)28-17-15-26-13-14-27-16-22-42-44(43(27)36(26)23-28)35-9-3-6-12-41(35)48-42;1-4-13-37-30(8-1)31-22-21-29(25-38(31)46-37)45(36-12-7-11-33-32-9-2-5-14-39(32)48-44(33)36)28-20-18-26-16-17-27-19-23-41-43(42(27)35(26)24-28)34-10-3-6-15-40(34)47-41/h3*1-25H
InChIKeyUJQWNMOIPDSVQF-UHFFFAOYSA-N
MW1911.34 g/mol
LogP41.36
Rot. Bonds9

About N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine

N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine (PubChem CID 161110805) has the molecular formula C132H75N3O5S4 and a molecular weight of 1911.34 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine
PubChem CID161110805
Molecular FormulaC132H75N3O5S4
Molecular Weight1911.34 g/mol
Exact Mass1909.46
IUPAC NameN-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)c3cccc4c3sc3ccccc34)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12
InChIInChI=1S/2C44H25NO2S.C44H25NOS2/c1-4-10-37-31(7-1)33-20-18-30(25-40(33)47-37)45(29-19-21-39-36(24-29)32-8-2-5-11-38(32)46-39)28-17-15-26-13-14-27-16-22-42-44(43(27)35(26)23-28)34-9-3-6-12-41(34)48-42;1-4-10-37-31(7-1)33-20-18-29(24-39(33)46-37)45(30-19-21-34-32-8-2-5-11-38(32)47-40(34)25-30)28-17-15-26-13-14-27-16-22-42-44(43(27)36(26)23-28)35-9-3-6-12-41(35)48-42;1-4-13-37-30(8-1)31-22-21-29(25-38(31)46-37)45(36-12-7-11-33-32-9-2-5-14-39(32)48-44(33)36)28-20-18-26-16-17-27-19-23-41-43(42(27)35(26)24-28)34-10-3-6-15-40(34)47-41/h3*1-25H
InChIKeyUJQWNMOIPDSVQF-UHFFFAOYSA-N
XLogP41.36
TPSA75.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.34
LogP ≤ 541.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine
CID 149005427
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
7-N-dibenzothiophen-1-yl-7-N-naphthalen-2-yl-2-N,2-N-diphenyldibenzofuran-2,7-diamine
CID 155172930
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-dibenzofuran-3-yl-N-tetraphenylen-2-yldibenzofuran-3-amine;N-dibenzothiophen-3-yl-N-tetraphenylen-2-yldibenzothiophen-3-amine;N-dibenzothiophen-4-yl-N-tetraphenylen-2-yldibenzothiophen-4-amine
CID 162022790
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
CID 170137144

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine (CID 161110805) is N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine is c1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)c3cccc4c3sc3ccccc34)ccc12.c1ccc2c(c1)oc1cc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5ccc6sc7ccccc7c6c5c4c3)ccc12.
What is the InChIKey of N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine?
The InChIKey is UJQWNMOIPDSVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H25NO2S.C44H25NOS2/c1-4-10-37-31(7-1)33-20-18-30(25-40(33)47-37)45(29-19-21-39-36(24-29)32-8-2-5-11-38(32)46-39)28-17-15-26-13-14-27-16-22-42-44(43(27)35(26)23-28)34-9-3-6-12-41(34)48-42;1-4-10-37-31(7-1)33-20-18-29(24-39(33)46-37)45(30-19-21-34-32-8-2-5-11-38(32)47-40(34)25-30)28-17-15-26-13-14-27-16-22-42-44(43(27)36(26)23-28)35-9-3-6-12-41(35)48-42;1-4-13-37-30(8-1)31-22-21-29(25-38(31)46-37)45(36-12-7-11-33-32-9-2-5-14-39(32)48-44(33)36)28-20-18-26-16-17-27-19-23-41-43(42(27)35(26)24-28)34-10-3-6-15-40(34)47-41/h3*1-25H.
What are the key properties of N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine?
N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine has a molecular weight of 1911.34 g/mol, XLogP of 41.36, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine is sourced from PubChem (CID 161110805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).