4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline

C48H42IN7OS — CID 144663946

IUPAC4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline
SMILESCCCCOCCn1nnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)N=ISN3
InChIInChI=1S/C48H42IN7OS/c1-2-3-33-57-34-32-54-48-44(36-26-30-42(31-27-36)56(39-20-12-6-13-21-39)40-22-14-7-15-23-40)45-46(52-58-49-50-45)43(47(48)51-53-54)35-24-28-41(29-25-35)55(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h4-31,52H,2-3,32-34H2,1H3
InChIKeyNPPIVGUUMTWZQT-UHFFFAOYSA-N
MW891.88 g/mol
LogP14.30
Rot. Bonds14

About 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline

4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline (PubChem CID 144663946) has the molecular formula C48H42IN7OS and a molecular weight of 891.88 g/mol. Its IUPAC name is 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline
PubChem CID144663946
Molecular FormulaC48H42IN7OS
Molecular Weight891.88 g/mol
Exact Mass891.22
IUPAC Name4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline
SMILESCCCCOCCn1nnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)N=ISN3
InChIInChI=1S/C48H42IN7OS/c1-2-3-33-57-34-32-54-48-44(36-26-30-42(31-27-36)56(39-20-12-6-13-21-39)40-22-14-7-15-23-40)45-46(52-58-49-50-45)43(47(48)51-53-54)35-24-28-41(29-25-35)55(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h4-31,52H,2-3,32-34H2,1H3
InChIKeyNPPIVGUUMTWZQT-UHFFFAOYSA-N
XLogP14.30
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.88
LogP ≤ 514.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline (CID 144663946) is 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline is CCCCOCCn1nnc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c21)N=ISN3.
What is the InChIKey of 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline?
The InChIKey is NPPIVGUUMTWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42IN7OS/c1-2-3-33-57-34-32-54-48-44(36-26-30-42(31-27-36)56(39-20-12-6-13-21-39)40-22-14-7-15-23-40)45-46(52-58-49-50-45)43(47(48)51-53-54)35-24-28-41(29-25-35)55(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h4-31,52H,2-3,32-34H2,1H3.
What are the key properties of 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline?
4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline has a molecular weight of 891.88 g/mol, XLogP of 14.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 144663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).