3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene

C38H34 — CID 123229182

IUPAC3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene
SMILESCC(C)C1(C)c2ccccc2-c2cc3c4c(c5cccc6ccc(c21)c3c65)-c1ccccc1C4(C)C(C)C
InChIInChI=1S/C38H34/c1-21(2)37(5)30-16-9-7-13-24(30)28-20-29-33-27(35(28)37)19-18-23-12-11-15-26(32(23)33)34-25-14-8-10-17-31(25)38(6,22(3)4)36(29)34/h7-22H,1-6H3
InChIKeyYYXSRDROWNMJIJ-UHFFFAOYSA-N
MW490.69 g/mol
LogP10.47
Rot. Bonds2

About 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene

3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene (PubChem CID 123229182) has the molecular formula C38H34 and a molecular weight of 490.69 g/mol. Its IUPAC name is 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene.

Molecular Properties

Compound Name3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene
PubChem CID123229182
Molecular FormulaC38H34
Molecular Weight490.69 g/mol
Exact Mass490.27
IUPAC Name3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene
SMILESCC(C)C1(C)c2ccccc2-c2cc3c4c(c5cccc6ccc(c21)c3c65)-c1ccccc1C4(C)C(C)C
InChIInChI=1S/C38H34/c1-21(2)37(5)30-16-9-7-13-24(30)28-20-29-33-27(35(28)37)19-18-23-12-11-15-26(32(23)33)34-25-14-8-10-17-31(25)38(6,22(3)4)36(29)34/h7-22H,1-6H3
InChIKeyYYXSRDROWNMJIJ-UHFFFAOYSA-N
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene with MolForge

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Related Compounds

9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
9,17-dimethyl-9,17-diphenyloctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
CID 144531002
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
6'-[12-(3,5-diphenylphenyl)chrysen-6-yl]spiro[fluorene-9,20'-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene]
CID 153437207
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
3,3,10,10-tetramethylhexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene
CID 123216847
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene
CID 123170768
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588

Frequently Asked Questions

What is the IUPAC name of 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene?
The IUPAC name of 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene (CID 123229182) is 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene.
What is the SMILES notation for 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene?
The canonical SMILES for 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene is CC(C)C1(C)c2ccccc2-c2cc3c4c(c5cccc6ccc(c21)c3c65)-c1ccccc1C4(C)C(C)C.
What is the InChIKey of 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene?
The InChIKey is YYXSRDROWNMJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34/c1-21(2)37(5)30-16-9-7-13-24(30)28-20-29-33-27(35(28)37)19-18-23-12-11-15-26(32(23)33)34-25-14-8-10-17-31(25)38(6,22(3)4)36(29)34/h7-22H,1-6H3.
What are the key properties of 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene?
3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene has a molecular weight of 490.69 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-dimethyl-3,20-di(propan-2-yl)octacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene is sourced from PubChem (CID 123229182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).