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

C30H20 — CID 122390139

IUPAC12,23-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
SMILESCc1ccc2c(c1)cc1c3ccccc3c3cc4cc(C)ccc4c4ccc2c1c43
InChIInChI=1S/C30H20/c1-17-7-9-21-19(13-17)15-27-23-5-3-4-6-24(23)28-16-20-14-18(2)8-10-22(20)26-12-11-25(21)29(27)30(26)28/h3-16H,1-2H3
InChIKeyPCPBOWIHUDIDTC-UHFFFAOYSA-N
MW380.49 g/mol
LogP8.66
Rot. Bonds

About 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

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 (PubChem CID 122390139) has the molecular formula C30H20 and a molecular weight of 380.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,23-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
PubChem CID122390139
Molecular FormulaC30H20
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name12,23-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
SMILESCc1ccc2c(c1)cc1c3ccccc3c3cc4cc(C)ccc4c4ccc2c1c43
InChIInChI=1S/C30H20/c1-17-7-9-21-19(13-17)15-27-23-5-3-4-6-24(23)28-16-20-14-18(2)8-10-22(20)26-12-11-25(21)29(27)30(26)28/h3-16H,1-2H3
InChIKeyPCPBOWIHUDIDTC-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 58.66
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 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 with MolForge

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Related Compounds

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CID 23261750
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
ethane;2-methyltriphenylene
CID 91569125
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
4,5,10,11-tetramethylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 164808812
5-(4-methylphenyl)rubicene
CID 71421562
2,7-dimethylphenanthrene;ethane
CID 91503011
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
2,9,10-trimethylphenanthrene
CID 11345039
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)cc1c3ccccc3c3cc4cc(C)ccc4c4ccc2c1c43.
What is the InChIKey of 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?
The InChIKey is PCPBOWIHUDIDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20/c1-17-7-9-21-19(13-17)15-27-23-5-3-4-6-24(23)28-16-20-14-18(2)8-10-22(20)26-12-11-25(21)29(27)30(26)28/h3-16H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 380.49 g/mol, XLogP of 8.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).