4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene

C31H18 — CID 101455015

IUPAC4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
SMILESCc1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c76
InChIInChI=1S/C31H18/c1-17-15-19-7-4-10-22-25-12-11-23-20-8-2-5-18-6-3-9-21(28(18)20)24-13-14-26(31(25)30(23)24)27(16-17)29(19)22/h2-16H,1H3
InChIKeyVZUNFANMLXBCSG-UHFFFAOYSA-N
MW390.49 g/mol
LogP8.94
Rot. Bonds

About 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene

4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene (PubChem CID 101455015) has the molecular formula C31H18 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene.

Molecular Properties

Compound Name4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
PubChem CID101455015
Molecular FormulaC31H18
Molecular Weight390.49 g/mol
Exact Mass390.14
IUPAC Name4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
SMILESCc1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c76
InChIInChI=1S/C31H18/c1-17-15-19-7-4-10-22-25-12-11-23-20-8-2-5-18-6-3-9-21(28(18)20)24-13-14-26(31(25)30(23)24)27(16-17)29(19)22/h2-16H,1H3
InChIKeyVZUNFANMLXBCSG-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 58.94
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'}

Analyze 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene with MolForge

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Related Compounds

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2-methylperylene;3-methylperylene
CID 157412879
16-methyl-8-(6-methylnaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59090434
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
8-methylpentacyclo[8.6.2.02,5.06,18.013,17]octadeca-1(16),2(5),6,8,10(18),11,13(17),14-octaene
CID 123187925
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
3,4-dimethylperylene
CID 20583839
4,5,32-trimethyldecacyclo[16.16.2.12,6.119,23.011,35.012,17.028,36.029,34.010,38.027,37]octatriaconta-1(34),2(38),3,5,7,9,11(35),12,14,16,18(36),19,21,23(37),24,26,28,30,32-nonadecaene
CID 122397291
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
12,23-dimethylheptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122390139
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537

Frequently Asked Questions

What is the IUPAC name of 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene?
The IUPAC name of 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene (CID 101455015) is 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene.
What is the SMILES notation for 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene?
The canonical SMILES for 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene is Cc1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c76.
What is the InChIKey of 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene?
The InChIKey is VZUNFANMLXBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18/c1-17-15-19-7-4-10-22-25-12-11-23-20-8-2-5-18-6-3-9-21(28(18)20)24-13-14-26(31(25)30(23)24)27(16-17)29(19)22/h2-16H,1H3.
What are the key properties of 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene?
4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene has a molecular weight of 390.49 g/mol, XLogP of 8.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene is sourced from PubChem (CID 101455015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).