N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline

C48H54N4 — CID 102323271

IUPACN,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3nc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5ccccc54)nc3c3ccccc23)cc1
InChIInChI=1S/C48H54N4/c1-5-9-29-51(30-10-6-2)37-25-21-35(22-26-37)43-33-45-47(41-19-15-13-17-39(41)43)50-46-34-44(40-18-14-16-20-42(40)48(46)49-45)36-23-27-38(28-24-36)52(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyGPZATEJOKJHJRC-UHFFFAOYSA-N
MW686.99 g/mol
LogP13.24
Rot. Bonds16

About N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline

N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline (PubChem CID 102323271) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline
PubChem CID102323271
Molecular FormulaC48H54N4
Molecular Weight686.99 g/mol
Exact Mass686.43
IUPAC NameN,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2cc3nc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5ccccc54)nc3c3ccccc23)cc1
InChIInChI=1S/C48H54N4/c1-5-9-29-51(30-10-6-2)37-25-21-35(22-26-37)43-33-45-47(41-19-15-13-17-39(41)43)50-46-34-44(40-18-14-16-20-42(40)48(46)49-45)36-23-27-38(28-24-36)52(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyGPZATEJOKJHJRC-UHFFFAOYSA-N
XLogP13.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline?
The IUPAC name of N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline (CID 102323271) is N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline?
The canonical SMILES for N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline is CCCCN(CCCC)c1ccc(-c2cc3nc4c(cc(-c5ccc(N(CCCC)CCCC)cc5)c5ccccc54)nc3c3ccccc23)cc1.
What is the InChIKey of N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline?
The InChIKey is GPZATEJOKJHJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4/c1-5-9-29-51(30-10-6-2)37-25-21-35(22-26-37)43-33-45-47(41-19-15-13-17-39(41)43)50-46-34-44(40-18-14-16-20-42(40)48(46)49-45)36-23-27-38(28-24-36)52(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline?
N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline has a molecular weight of 686.99 g/mol, XLogP of 13.24, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[21-[4-(dibutylamino)phenyl]-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-10-yl]aniline is sourced from PubChem (CID 102323271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).