4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)

C181H206ClN12S2+3 — CID 157238634

About 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)

4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide) (PubChem CID 157238634) has the molecular formula C181H206ClN12S2+3 and a molecular weight of 2657.34 g/mol. Its IUPAC name is 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide).

Molecular Properties

• Compound Name: 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)
• PubChem CID: 157238634
• Molecular Formula: C181H206ClN12S2+3
• Molecular Weight: 2657.34 g/mol
• Exact Mass: 2654.59
• IUPAC Name: 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)
• SMILES: C#C[n+]1c(C=CCc2ccc3ccccc3[n+]2CC)ccc2ccccc21.C#C[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.[3H-].[3H-].[3H-].[3H-].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C62H92N6.C44H34ClS2.C25H25N2.C25H21N2.C25H22N2.4H2.4H/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2*1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;;;;;;;;/h25-44H,9-24,45-52H2,1-8H3;1-12,14-21,24-31H,13,22-23H2;5-19H,3-4H2,1-2H3;1,5-19H,4H2,2H3;1,5-12,14-19H,4,13H2,2H3;4*1H;;;;/q+2;3*+1;+2;;;;;4*-1/i;;;;;;;;;4*1+2
• InChIKey: WSFUHKQFAHIXQP-QZUFQPMKSA-N
• XLogP: 46.90
• TPSA: 40.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2657.34
LogP ≤ 5	46.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)?

The IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide) (CID 157238634) is 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide).

What is the SMILES notation for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)?

The canonical SMILES for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide) is C#C[n+]1c(C=CCc2ccc3ccccc3[n+]2CC)ccc2ccccc21.C#C[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.[3H-].[3H-].[3H-].[3H-].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)?

The InChIKey is WSFUHKQFAHIXQP-QZUFQPMKSA-N. The full InChI is InChI=1S/C62H92N6.C44H34ClS2.C25H25N2.C25H21N2.C25H22N2.4H2.4H/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2*1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;;;;;;;;/h25-44H,9-24,45-52H2,1-8H3;1-12,14-21,24-31H,13,22-23H2;5-19H,3-4H2,1-2H3;1,5-19H,4H2,2H3;1,5-12,14-19H,4,13H2,2H3;4*1H;;;;/q+2;3*+1;+2;;;;;4*-1/i;;;;;;;;;4*1+2.

What are the key properties of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide)?

4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide) has a molecular weight of 2657.34 g/mol, XLogP of 46.90, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-4-[3-(1-ethynylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;1-ethyl-2-[3-(1-ethynylquinolin-1-ium-2-yl)prop-2-enyl]quinolin-1-ium;molecular hydrogen;tetrakis(tritide) is sourced from PubChem (CID 157238634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).