ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine

C72H62N6+2 — CID 153395425

IUPACethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine
SMILESC=c1c2c(-c3ccc(C)cc3)c3[n+](C)c(c(-c4ccc(C)cc4)c4c5cc6ccccc6cc5c(nc5[n+]1=C(/N=C(/NC)c1cc6ccccc6cc1-2)c1cc(/C=C\C)c(CC)cc1-5)n4C)-c1cc2ccccc2cc1-3.CC
InChIInChI=1S/C70H55N6.C2H6/c1-9-17-46-38-60-59(32-43(46)10-2)70-73-68-58-39-52-23-16-14-21-50(52)36-56(58)66(75(68)8)63(45-30-26-41(4)27-31-45)65-55-35-49-20-13-12-19-48(49)34-54(55)64(74(65)7)62(44-28-24-40(3)25-29-44)61-42(5)76(70)69(60)72-67(71-6)57-37-51-22-15-11-18-47(51)33-53(57)61;1-2/h9,11-39H,5,10H2,1-4,6-8H3;1-2H3/q+1;/p+1/b17-9-,62-61+,72-69-;
InChIKeyONCXZOKKPUPCTI-WXSXMUIUSA-O
MW1011.33 g/mol
LogP15.63
Rot. Bonds4

About ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine

ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine (PubChem CID 153395425) has the molecular formula C72H62N6+2 and a molecular weight of 1011.33 g/mol. Its IUPAC name is ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine.

Molecular Properties

Compound Nameethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine
PubChem CID153395425
Molecular FormulaC72H62N6+2
Molecular Weight1011.33 g/mol
Exact Mass1010.50
IUPAC Nameethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine
SMILESC=c1c2c(-c3ccc(C)cc3)c3[n+](C)c(c(-c4ccc(C)cc4)c4c5cc6ccccc6cc5c(nc5[n+]1=C(/N=C(/NC)c1cc6ccccc6cc1-2)c1cc(/C=C\C)c(CC)cc1-5)n4C)-c1cc2ccccc2cc1-3.CC
InChIInChI=1S/C70H55N6.C2H6/c1-9-17-46-38-60-59(32-43(46)10-2)70-73-68-58-39-52-23-16-14-21-50(52)36-56(58)66(75(68)8)63(45-30-26-41(4)27-31-45)65-55-35-49-20-13-12-19-48(49)34-54(55)64(74(65)7)62(44-28-24-40(3)25-29-44)61-42(5)76(70)69(60)72-67(71-6)57-37-51-22-15-11-18-47(51)33-53(57)61;1-2/h9,11-39H,5,10H2,1-4,6-8H3;1-2H3/q+1;/p+1/b17-9-,62-61+,72-69-;
InChIKeyONCXZOKKPUPCTI-WXSXMUIUSA-O
XLogP15.63
TPSA51.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.33
LogP ≤ 515.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine with MolForge

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Related Compounds

ethane;56-ethynyl-53,55-dimethyl-28,41-bis(4-methylphenyl)-2,15,53,54,55-pentaza-56-azoniatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
CID 153395432
buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene
CID 143948984
4-[4-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]phenyl]-2,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 145093833
10-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-2-(4-methylphenyl)-9-naphthalen-2-ylanthracene
CID 145000887
5,10-dimethyl-2-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenazine
CID 59196635
1-ethyl-4-(3-methylphenyl)-2-[(Z)-prop-1-enyl]benzene
CID 144573777
2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid
CID 87945132
2-(1,5-dimethylbenzimidazol-2-yl)-N-methylaniline
CID 54920098
2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734302
ethane;(6-ethyl-10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)-methyl-methylidene-λ4-sulfane;prop-1-ene
CID 143481166
1,2,3-triphenyl-4-[(E)-prop-1-enyl]anthracene
CID 172687248
1-(2-ethylphenyl)-2-methyl-3-[(Z)-prop-1-enyl]benzene
CID 173216176

Frequently Asked Questions

What is the IUPAC name of ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine?
The IUPAC name of ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine (CID 153395425) is ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine.
What is the SMILES notation for ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine?
The canonical SMILES for ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine is C=c1c2c(-c3ccc(C)cc3)c3[n+](C)c(c(-c4ccc(C)cc4)c4c5cc6ccccc6cc5c(nc5[n+]1=C(/N=C(/NC)c1cc6ccccc6cc1-2)c1cc(/C=C\C)c(CC)cc1-5)n4C)-c1cc2ccccc2cc1-3.CC.
What is the InChIKey of ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine?
The InChIKey is ONCXZOKKPUPCTI-WXSXMUIUSA-O. The full InChI is InChI=1S/C70H55N6.C2H6/c1-9-17-46-38-60-59(32-43(46)10-2)70-73-68-58-39-52-23-16-14-21-50(52)36-56(58)66(75(68)8)63(45-30-26-41(4)27-31-45)65-55-35-49-20-13-12-19-48(49)34-54(55)64(74(65)7)62(44-28-24-40(3)25-29-44)61-42(5)76(70)69(60)72-67(71-6)57-37-51-22-15-11-18-47(51)33-53(57)61;1-2/h9,11-39H,5,10H2,1-4,6-8H3;1-2H3/q+1;/p+1/b17-9-,62-61+,72-69-;.
What are the key properties of ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine?
ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine has a molecular weight of 1011.33 g/mol, XLogP of 15.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;46-ethyl-N,51,52-trimethyl-50-methylidene-15,28-bis(4-methylphenyl)-45-[(Z)-prop-1-enyl]-2,41,52-triaza-49,51-diazoniadodecacyclo[27.19.2.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37.042,49.043,48]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(51),28,30,32,34,36,38,40,42(49),43(48),44,46-pentacosaen-40-amine is sourced from PubChem (CID 153395425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).