N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine

C43H24N2O3 — CID 167171604

IUPACN,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4c(ccc5ccc6c7cccnc7oc6c54)c3)c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C43H24N2O3/c1-3-9-37-31(6-1)35-23-28(15-19-39(35)46-37)45(29-16-20-40-36(24-29)32-7-2-4-10-38(32)47-40)27-14-18-30-26(22-27)12-11-25-13-17-33-34-8-5-21-44-43(34)48-42(33)41(25)30/h1-24H
InChIKeyXKCFIFJMIXQBCR-UHFFFAOYSA-N
MW616.68 g/mol
LogP12.56
Rot. Bonds3

About N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine

N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine (PubChem CID 167171604) has the molecular formula C43H24N2O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound NameN,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
PubChem CID167171604
Molecular FormulaC43H24N2O3
Molecular Weight616.68 g/mol
Exact Mass616.18
IUPAC NameN,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4c(ccc5ccc6c7cccnc7oc6c54)c3)c3ccc4oc5ccccc5c4c3)cc12
InChIInChI=1S/C43H24N2O3/c1-3-9-37-31(6-1)35-23-28(15-19-39(35)46-37)45(29-16-20-40-36(24-29)32-7-2-4-10-38(32)47-40)27-14-18-30-26(22-27)12-11-25-13-17-33-34-8-5-21-44-43(34)48-42(33)41(25)30/h1-24H
InChIKeyXKCFIFJMIXQBCR-UHFFFAOYSA-N
XLogP12.56
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(dibenzofuran-3-yl)-17-oxa-15-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-5-amine
CID 167171681
N-dibenzofuran-3-yl-N-naphthalen-2-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine
CID 146647960
N-dibenzofuran-4-yl-N-(4-phenylphenyl)-17-oxa-15-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-5-amine
CID 167171670
8-N,23-N-di(dibenzofuran-2-yl)-8-N,23-N-bis(4-methylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155360844
N-dibenzofuran-2-yl-N-phenanthren-2-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053168
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-dibenzofuran-2-yl-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-18-amine
CID 170122319
N-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 159701047
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
8-N,23-N-di(dibenzofuran-2-yl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155360838
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269

Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The IUPAC name of N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine (CID 167171604) is N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine is c1ccc2c(c1)oc1ccc(N(c3ccc4c(ccc5ccc6c7cccnc7oc6c54)c3)c3ccc4oc5ccccc5c4c3)cc12.
What is the InChIKey of N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The InChIKey is XKCFIFJMIXQBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2O3/c1-3-9-37-31(6-1)35-23-28(15-19-39(35)46-37)45(29-16-20-40-36(24-29)32-7-2-4-10-38(32)47-40)27-14-18-30-26(22-27)12-11-25-13-17-33-34-8-5-21-44-43(34)48-42(33)41(25)30/h1-24H.
What are the key properties of N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine has a molecular weight of 616.68 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzofuran-2-yl)-3-oxa-5-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 167171604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).