heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene

C28H18 — CID 175301809

IUPACheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
SMILESC1=Cc2c(cc3c4ccccc4cc4c5cccc6cccc(c2c34)c65)CC1
InChIInChI=1S/C28H18/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1,3-7,9-16H,2,8H2
InChIKeyQUARCMLZJODDMA-UHFFFAOYSA-N
MW354.45 g/mol
LogP7.85
Rot. Bonds

About heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene

heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene (PubChem CID 175301809) has the molecular formula C28H18 and a molecular weight of 354.45 g/mol. Its IUPAC name is heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene.

Molecular Properties

Compound Nameheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
PubChem CID175301809
Molecular FormulaC28H18
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Nameheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
SMILESC1=Cc2c(cc3c4ccccc4cc4c5cccc6cccc(c2c34)c65)CC1
InChIInChI=1S/C28H18/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1,3-7,9-16H,2,8H2
InChIKeyQUARCMLZJODDMA-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 57.85
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 heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene with MolForge

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Related Compounds

heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
CID 144989571
CID 144989571
nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene
CID 21087841
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
anthracene;1,2-dihydroacenaphthylene;perylene
CID 161092336
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
1,2-dihydroacenaphthylene;perylene
CID 157201241

Frequently Asked Questions

What is the IUPAC name of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene?
The IUPAC name of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene (CID 175301809) is heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene.
What is the SMILES notation for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene?
The canonical SMILES for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene is C1=Cc2c(cc3c4ccccc4cc4c5cccc6cccc(c2c34)c65)CC1.
What is the InChIKey of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene?
The InChIKey is QUARCMLZJODDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1,3-7,9-16H,2,8H2.
What are the key properties of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene?
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene has a molecular weight of 354.45 g/mol, XLogP of 7.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene is sourced from PubChem (CID 175301809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).