9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

C58H49FN4S2 — CID 118135777

IUPAC9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCC(C)(C)n1c2cc3c4sc(N(c5ccccc5)c5c(F)cc(-c6ccccc6)cc5-c5ccccc5)cc4n(C(C)(C)C)c3cc2c2sc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C58H49FN4S2/c1-57(2,3)62-48-35-46-49(34-45(48)55-50(62)36-52(64-55)60(41-26-16-9-17-27-41)42-28-18-10-19-29-42)63(58(4,5)6)51-37-53(65-56(46)51)61(43-30-20-11-21-31-43)54-44(39-24-14-8-15-25-39)32-40(33-47(54)59)38-22-12-7-13-23-38/h7-37H,1-6H3
InChIKeyHGVAILLIBBXNOH-UHFFFAOYSA-N
MW885.19 g/mol
LogP17.95
Rot. Bonds8

About 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135777) has the molecular formula C58H49FN4S2 and a molecular weight of 885.19 g/mol. Its IUPAC name is 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.

Molecular Properties

Compound Name9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
PubChem CID118135777
Molecular FormulaC58H49FN4S2
Molecular Weight885.19 g/mol
Exact Mass884.34
IUPAC Name9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCC(C)(C)n1c2cc3c4sc(N(c5ccccc5)c5c(F)cc(-c6ccccc6)cc5-c5ccccc5)cc4n(C(C)(C)C)c3cc2c2sc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C58H49FN4S2/c1-57(2,3)62-48-35-46-49(34-45(48)55-50(62)36-52(64-55)60(41-26-16-9-17-27-41)42-28-18-10-19-29-42)63(58(4,5)6)51-37-53(65-56(46)51)61(43-30-20-11-21-31-43)54-44(39-24-14-8-15-25-39)32-40(33-47(54)59)38-22-12-7-13-23-38/h7-37H,1-6H3
InChIKeyHGVAILLIBBXNOH-UHFFFAOYSA-N
XLogP17.95
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.19
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135777) is 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is CC(C)(C)n1c2cc3c4sc(N(c5ccccc5)c5c(F)cc(-c6ccccc6)cc5-c5ccccc5)cc4n(C(C)(C)C)c3cc2c2sc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is HGVAILLIBBXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49FN4S2/c1-57(2,3)62-48-35-46-49(34-45(48)55-50(62)36-52(64-55)60(41-26-16-9-17-27-41)42-28-18-10-19-29-42)63(58(4,5)6)51-37-53(65-56(46)51)61(43-30-20-11-21-31-43)54-44(39-24-14-8-15-25-39)32-40(33-47(54)59)38-22-12-7-13-23-38/h7-37H,1-6H3.
What are the key properties of 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 885.19 g/mol, XLogP of 17.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-ditert-butyl-15-N-(2-fluoro-4,6-diphenylphenyl)-6-N,6-N,15-N-triphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).