1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

C58H68N10O4S2 — CID 89056224

IUPAC1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
SMILESCCCCCCNc1nc(Nc2ccc(-c3ccc(Nc4nc(NCCCCCC)nc(SCCCCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCCCCC)n1
InChIInChI=1S/C58H68N10O4S2/c1-5-9-13-21-33-59-53-63-55(67-57(65-53)73-35-23-15-11-7-3)61-43-31-29-37(45-47(43)51(71)41-27-19-17-25-39(41)49(45)69)38-30-32-44(48-46(38)50(70)40-26-18-20-28-42(40)52(48)72)62-56-64-54(60-34-22-14-10-6-2)66-58(68-56)74-36-24-16-12-8-4/h17-20,25-32H,5-16,21-24,33-36H2,1-4H3,(H2,59,61,63,65,67)(H2,60,62,64,66,68)
InChIKeyIQZXPMNFCKMUOJ-UHFFFAOYSA-N
MW1033.38 g/mol
LogP14.09
Rot. Bonds29

About 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione (PubChem CID 89056224) has the molecular formula C58H68N10O4S2 and a molecular weight of 1033.38 g/mol. Its IUPAC name is 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
PubChem CID89056224
Molecular FormulaC58H68N10O4S2
Molecular Weight1033.38 g/mol
Exact Mass1032.49
IUPAC Name1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
SMILESCCCCCCNc1nc(Nc2ccc(-c3ccc(Nc4nc(NCCCCCC)nc(SCCCCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCCCCC)n1
InChIInChI=1S/C58H68N10O4S2/c1-5-9-13-21-33-59-53-63-55(67-57(65-53)73-35-23-15-11-7-3)61-43-31-29-37(45-47(43)51(71)41-27-19-17-25-39(41)49(45)69)38-30-32-44(48-46(38)50(70)40-26-18-20-28-42(40)52(48)72)62-56-64-54(60-34-22-14-10-6-2)66-58(68-56)74-36-24-16-12-8-4/h17-20,25-32H,5-16,21-24,33-36H2,1-4H3,(H2,59,61,63,65,67)(H2,60,62,64,66,68)
InChIKeyIQZXPMNFCKMUOJ-UHFFFAOYSA-N
XLogP14.09
TPSA193.74 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.38
LogP ≤ 514.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
CID 70877282
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 89056214
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
CID 163452997
2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935567
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
CID 174052624
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
N'-(4-decylsulfanyl-6-methyl-1,3,5-triazin-2-yl)-N-methylethane-1,2-diamine
CID 118932888
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The IUPAC name of 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione (CID 89056224) is 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione.
What is the SMILES notation for 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The canonical SMILES for 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione is CCCCCCNc1nc(Nc2ccc(-c3ccc(Nc4nc(NCCCCCC)nc(SCCCCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCCCCC)n1.
What is the InChIKey of 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The InChIKey is IQZXPMNFCKMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N10O4S2/c1-5-9-13-21-33-59-53-63-55(67-57(65-53)73-35-23-15-11-7-3)61-43-31-29-37(45-47(43)51(71)41-27-19-17-25-39(41)49(45)69)38-30-32-44(48-46(38)50(70)40-26-18-20-28-42(40)52(48)72)62-56-64-54(60-34-22-14-10-6-2)66-58(68-56)74-36-24-16-12-8-4/h17-20,25-32H,5-16,21-24,33-36H2,1-4H3,(H2,59,61,63,65,67)(H2,60,62,64,66,68).
What are the key properties of 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione has a molecular weight of 1033.38 g/mol, XLogP of 14.09, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione is sourced from PubChem (CID 89056224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).