10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane

C53H68N4 — CID 142084127

IUPAC10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane
SMILESC.C=C/C=C\C(=C/C)c1c2nc(c(C3=CCCC=C3)c3ccc([nH]3)c(C(/C=C\C)=C/C=C)c3nc(c(C(/C=C\C)=C/C)c4ccc1[nH]4)CC3)C=C2.CC.CC.CC
InChIInChI=1S/C46H46N4.3C2H6.CH4/c1-7-13-20-32(12-6)44-37-24-23-35(47-37)43(31(11-5)17-8-2)36-25-27-39(48-36)45(33(18-9-3)19-10-4)40-29-30-42(50-40)46(34-21-15-14-16-22-34)41-28-26-38(44)49-41;3*1-2;/h7-13,15,17-24,26,28-30,47,50H,1,3,14,16,25,27H2,2,4-6H3;3*1-2H3;1H4/b17-8-,19-10-,20-13-,31-11+,32-12+,33-18+,43-35-,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42-;;;;
InChIKeyKCORUMUYYCOUPN-VVMWVLCCSA-N
MW761.15 g/mol
LogP15.99
Rot. Bonds9

About 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane

10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane (PubChem CID 142084127) has the molecular formula C53H68N4 and a molecular weight of 761.15 g/mol. Its IUPAC name is 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane.

Molecular Properties

Compound Name10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane
PubChem CID142084127
Molecular FormulaC53H68N4
Molecular Weight761.15 g/mol
Exact Mass760.54
IUPAC Name10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane
SMILESC.C=C/C=C\C(=C/C)c1c2nc(c(C3=CCCC=C3)c3ccc([nH]3)c(C(/C=C\C)=C/C=C)c3nc(c(C(/C=C\C)=C/C)c4ccc1[nH]4)CC3)C=C2.CC.CC.CC
InChIInChI=1S/C46H46N4.3C2H6.CH4/c1-7-13-20-32(12-6)44-37-24-23-35(47-37)43(31(11-5)17-8-2)36-25-27-39(48-36)45(33(18-9-3)19-10-4)40-29-30-42(50-40)46(34-21-15-14-16-22-34)41-28-26-38(44)49-41;3*1-2;/h7-13,15,17-24,26,28-30,47,50H,1,3,14,16,25,27H2,2,4-6H3;3*1-2H3;1H4/b17-8-,19-10-,20-13-,31-11+,32-12+,33-18+,43-35-,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42-;;;;
InChIKeyKCORUMUYYCOUPN-VVMWVLCCSA-N
XLogP15.99
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.15
LogP ≤ 515.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane with MolForge

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Related Compounds

17-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[(3Z)-hexa-1,3,5-trien-2-yl]-7-[(3E)-hexa-1,3,5-trien-3-yl]-13,16-dimethyl-12-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,9,11(22),12,14,16,18(21),19-undecaene
CID 145385316
5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 165365897
2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]cyclohexa-1,3-diene
CID 142158229
8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
CID 145376392
2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
4-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline
CID 142340608
4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 146384735
ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol
CID 143088805
2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 146384950
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9H-carbazole
CID 167223078
5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc
CID 158989402
5,10,15,20-tetrakis(4-methylphenyl)-2,3,7,8,21,23-hexahydroporphyrin
CID 136801563

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane?
The IUPAC name of 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane (CID 142084127) is 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane.
What is the SMILES notation for 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane?
The canonical SMILES for 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane is C.C=C/C=C\C(=C/C)c1c2nc(c(C3=CCCC=C3)c3ccc([nH]3)c(C(/C=C\C)=C/C=C)c3nc(c(C(/C=C\C)=C/C)c4ccc1[nH]4)CC3)C=C2.CC.CC.CC.
What is the InChIKey of 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane?
The InChIKey is KCORUMUYYCOUPN-VVMWVLCCSA-N. The full InChI is InChI=1S/C46H46N4.3C2H6.CH4/c1-7-13-20-32(12-6)44-37-24-23-35(47-37)43(31(11-5)17-8-2)36-25-27-39(48-36)45(33(18-9-3)19-10-4)40-29-30-42(50-40)46(34-21-15-14-16-22-34)41-28-26-38(44)49-41;3*1-2;/h7-13,15,17-24,26,28-30,47,50H,1,3,14,16,25,27H2,2,4-6H3;3*1-2H3;1H4/b17-8-,19-10-,20-13-,31-11+,32-12+,33-18+,43-35-,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42-;;;;.
What are the key properties of 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane?
10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane has a molecular weight of 761.15 g/mol, XLogP of 15.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexa-1,5-dien-1-yl-15-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,3,22,24-tetrahydroporphyrin;ethane;methane is sourced from PubChem (CID 142084127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).