ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane

C68H64 — CID 143896991

IUPACethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane
SMILESC.C.C=Cc1c2c(cc3c1cc1c4c(cccc43)-c3c(-c4ccccc4C)ccc(-c4ccccc4C)c3C1)-c1c(c3c4c(c1-c1ccccc1C)C=CC(C4)c1ccccc1-3)C2=C.CC.CC
InChIInChI=1S/C62H44.2C2H6.2CH4/c1-6-40-51-31-39-32-53-45(41-19-10-7-16-34(41)2)28-29-48(42-20-11-8-17-35(42)3)59(53)50-25-15-24-47(58(39)50)52(51)33-55-56(40)37(5)57-61-46-23-14-13-22-44(46)38-26-27-49(54(61)30-38)60(62(55)57)43-21-12-9-18-36(43)4;2*1-2;;/h6-29,31,33,38H,1,5,30,32H2,2-4H3;2*1-2H3;2*1H4
InChIKeyDMDSZWLLQVMPEW-UHFFFAOYSA-N
MW881.26 g/mol
LogP19.83
Rot. Bonds4

About ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane

ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane (PubChem CID 143896991) has the molecular formula C68H64 and a molecular weight of 881.26 g/mol. Its IUPAC name is ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane.

Molecular Properties

Compound Nameethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane
PubChem CID143896991
Molecular FormulaC68H64
Molecular Weight881.26 g/mol
Exact Mass880.50
IUPAC Nameethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane
SMILESC.C.C=Cc1c2c(cc3c1cc1c4c(cccc43)-c3c(-c4ccccc4C)ccc(-c4ccccc4C)c3C1)-c1c(c3c4c(c1-c1ccccc1C)C=CC(C4)c1ccccc1-3)C2=C.CC.CC
InChIInChI=1S/C62H44.2C2H6.2CH4/c1-6-40-51-31-39-32-53-45(41-19-10-7-16-34(41)2)28-29-48(42-20-11-8-17-35(42)3)59(53)50-25-15-24-47(58(39)50)52(51)33-55-56(40)37(5)57-61-46-23-14-13-22-44(46)38-26-27-49(54(61)30-38)60(62(55)57)43-21-12-9-18-36(43)4;2*1-2;;/h6-29,31,33,38H,1,5,30,32H2,2-4H3;2*1-2H3;2*1H4
InChIKeyDMDSZWLLQVMPEW-UHFFFAOYSA-N
XLogP19.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.26
LogP ≤ 519.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane with MolForge

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Related Compounds

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CID 145486098
1,2-bis(2-methylphenyl)-9H-fluorene
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ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione
CID 145486097
3,10-bis(2-methylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642501
2-[8-(2-methylphenyl)-9H-fluoren-1-yl]triphenylene
CID 157108614
5,23-bis(2-methylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,32-heptadecaene
CID 123521813
1,2-bis(ethenyl)-3-(2-methylphenyl)benzene
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6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane
CID 143896956
ethane;2-(2-methylphenyl)-1-[2-(2-methylphenyl)naphthalen-1-yl]naphthalene
CID 91083814
[(2R)-5-chloro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383347
[5-chloro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11960947
(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 95240162

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane?
The IUPAC name of ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane (CID 143896991) is ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane.
What is the SMILES notation for ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane?
The canonical SMILES for ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane is C.C.C=Cc1c2c(cc3c1cc1c4c(cccc43)-c3c(-c4ccccc4C)ccc(-c4ccccc4C)c3C1)-c1c(c3c4c(c1-c1ccccc1C)C=CC(C4)c1ccccc1-3)C2=C.CC.CC.
What is the InChIKey of ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane?
The InChIKey is DMDSZWLLQVMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44.2C2H6.2CH4/c1-6-40-51-31-39-32-53-45(41-19-10-7-16-34(41)2)28-29-48(42-20-11-8-17-35(42)3)59(53)50-25-15-24-47(58(39)50)52(51)33-55-56(40)37(5)57-61-46-23-14-13-22-44(46)38-26-27-49(54(61)30-38)60(62(55)57)43-21-12-9-18-36(43)4;2*1-2;;/h6-29,31,33,38H,1,5,30,32H2,2-4H3;2*1-2H3;2*1H4.
What are the key properties of ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane?
ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane has a molecular weight of 881.26 g/mol, XLogP of 19.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethenyl-3-methylidene-11,14,25-tris(2-methylphenyl)decacyclo[27.6.2.18,16.02,24.04,23.06,21.010,15.026,36.030,35.020,38]octatriaconta-1,4(23),5,7,10,12,14,16,18,20(38),21,24,26(36),27,30,32,34-heptadecaene;methane is sourced from PubChem (CID 143896991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).