3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane

C44H36 — CID 145441390

IUPAC3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane
SMILESC.C=C/C=C\C(=C)c1c2c(c(/C(C)=C/C=C\C)c3ccccc13)C1=CCC=c3c4cccc5cccc(c6ccc-2c1c36)c54
InChIInChI=1S/C43H32.CH4/c1-5-7-14-26(3)37-29-18-9-10-19-30(29)38(27(4)15-8-6-2)43-36-25-24-34-32-21-12-17-28-16-11-20-31(39(28)32)33-22-13-23-35(42(37)43)41(36)40(33)34;/h5-12,14-25H,2,4,13H2,1,3H3;1H4/b7-5-,15-8-,26-14+;
InChIKeyTXOYMAYCFCKENL-IAXOEACOSA-N
MW564.77 g/mol
LogP11.99
Rot. Bonds5

About 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane

3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane (PubChem CID 145441390) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane
PubChem CID145441390
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane
SMILESC.C=C/C=C\C(=C)c1c2c(c(/C(C)=C/C=C\C)c3ccccc13)C1=CCC=c3c4cccc5cccc(c6ccc-2c1c36)c54
InChIInChI=1S/C43H32.CH4/c1-5-7-14-26(3)37-29-18-9-10-19-30(29)38(27(4)15-8-6-2)43-36-25-24-34-32-21-12-17-28-16-11-20-31(39(28)32)33-22-13-23-35(42(37)43)41(36)40(33)34;/h5-12,14-25H,2,4,13H2,1,3H3;1H4/b7-5-,15-8-,26-14+;
InChIKeyTXOYMAYCFCKENL-IAXOEACOSA-N
XLogP11.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane with MolForge

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Related Compounds

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7-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;19-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-15,15-dimethyl-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene;21-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-18,18-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;7-[7-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]-9,9-dimethylfluoren-2-yl]-3,3-dimethyl-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene;19-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]-9,9-dimethylfluoren-2-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 158665053
N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 89078722
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
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N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]naphthalen-1-amine
CID 137398702
10-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-phenylanthracen-9-amine
CID 129146068
5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene
CID 143445040
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane (CID 145441390) is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane is C.C=C/C=C\C(=C)c1c2c(c(/C(C)=C/C=C\C)c3ccccc13)C1=CCC=c3c4cccc5cccc(c6ccc-2c1c36)c54.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane?
The InChIKey is TXOYMAYCFCKENL-IAXOEACOSA-N. The full InChI is InChI=1S/C43H32.CH4/c1-5-7-14-26(3)37-29-18-9-10-19-30(29)38(27(4)15-8-6-2)43-36-25-24-34-32-21-12-17-28-16-11-20-31(39(28)32)33-22-13-23-35(42(37)43)41(36)40(33)34;/h5-12,14-25H,2,4,13H2,1,3H3;1H4/b7-5-,15-8-,26-14+;.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane?
3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane has a molecular weight of 564.77 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane is sourced from PubChem (CID 145441390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).