7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine

C46H36N2O3S2 — CID 59801048

IUPAC7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)S(=O)c2cc4c(cc2-3)S(=O)(=O)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-4)cc1
InChIInChI=1S/C46H36N2O3S2/c1-29-5-13-33(14-6-29)47(34-15-7-30(2)8-16-34)37-21-23-39-41-28-46-42(27-44(41)52(49)43(39)25-37)40-24-22-38(26-45(40)53(46,50)51)48(35-17-9-31(3)10-18-35)36-19-11-32(4)12-20-36/h5-28H,1-4H3
InChIKeyRRWINLKVOMFJRX-UHFFFAOYSA-N
MW728.94 g/mol
LogP11.82
Rot. Bonds6

About 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine

7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine (PubChem CID 59801048) has the molecular formula C46H36N2O3S2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine.

Molecular Properties

Compound Name7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine
PubChem CID59801048
Molecular FormulaC46H36N2O3S2
Molecular Weight728.94 g/mol
Exact Mass728.22
IUPAC Name7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)S(=O)c2cc4c(cc2-3)S(=O)(=O)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-4)cc1
InChIInChI=1S/C46H36N2O3S2/c1-29-5-13-33(14-6-29)47(34-15-7-30(2)8-16-34)37-21-23-39-41-28-46-42(27-44(41)52(49)43(39)25-37)40-24-22-38(26-45(40)53(46,50)51)48(35-17-9-31(3)10-18-35)36-19-11-32(4)12-20-36/h5-28H,1-4H3
InChIKeyRRWINLKVOMFJRX-UHFFFAOYSA-N
XLogP11.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine?
The IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine (CID 59801048) is 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine.
What is the SMILES notation for 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine?
The canonical SMILES for 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)S(=O)c2cc4c(cc2-3)S(=O)(=O)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-4)cc1.
What is the InChIKey of 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine?
The InChIKey is RRWINLKVOMFJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O3S2/c1-29-5-13-33(14-6-29)47(34-15-7-30(2)8-16-34)37-21-23-39-41-28-46-42(27-44(41)52(49)43(39)25-37)40-24-22-38(26-45(40)53(46,50)51)48(35-17-9-31(3)10-18-35)36-19-11-32(4)12-20-36/h5-28H,1-4H3.
What are the key properties of 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine?
7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine has a molecular weight of 728.94 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine is sourced from PubChem (CID 59801048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).