4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine

C39H34N2O2 — CID 59788851

IUPAC4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3nc(-c4c5ccccc5cc5ccccc45)oc3c3ccccc3c21
InChIInChI=1S/C39H34N2O2/c1-3-5-21-41(22-6-4-2)27-19-20-32-33(24-27)42-38-34(32)30-17-11-12-18-31(30)37-36(38)40-39(43-37)35-28-15-9-7-13-25(28)23-26-14-8-10-16-29(26)35/h7-20,23-24H,3-6,21-22H2,1-2H3
InChIKeyGIYQMMWONXSSDP-UHFFFAOYSA-N
MW562.71 g/mol
LogP11.26
Rot. Bonds8

About 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine

4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine (PubChem CID 59788851) has the molecular formula C39H34N2O2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine.

Molecular Properties

Compound Name4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine
PubChem CID59788851
Molecular FormulaC39H34N2O2
Molecular Weight562.71 g/mol
Exact Mass562.26
IUPAC Name4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3nc(-c4c5ccccc5cc5ccccc45)oc3c3ccccc3c21
InChIInChI=1S/C39H34N2O2/c1-3-5-21-41(22-6-4-2)27-19-20-32-33(24-27)42-38-34(32)30-17-11-12-18-31(30)37-36(38)40-39(43-37)35-28-15-9-7-13-25(28)23-26-14-8-10-16-29(26)35/h7-20,23-24H,3-6,21-22H2,1-2H3
InChIKeyGIYQMMWONXSSDP-UHFFFAOYSA-N
XLogP11.26
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine?
The IUPAC name of 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine (CID 59788851) is 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine.
What is the SMILES notation for 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine?
The canonical SMILES for 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine is CCCCN(CCCC)c1ccc2c(c1)oc1c3nc(-c4c5ccccc5cc5ccccc45)oc3c3ccccc3c21.
What is the InChIKey of 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine?
The InChIKey is GIYQMMWONXSSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O2/c1-3-5-21-41(22-6-4-2)27-19-20-32-33(24-27)42-38-34(32)30-17-11-12-18-31(30)37-36(38)40-39(43-37)35-28-15-9-7-13-25(28)23-26-14-8-10-16-29(26)35/h7-20,23-24H,3-6,21-22H2,1-2H3.
What are the key properties of 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine?
4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine has a molecular weight of 562.71 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-N,N-dibutyl-5,20-dioxa-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaen-17-amine is sourced from PubChem (CID 59788851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).