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

C28H18 — CID 143133599

IUPACheptacyclo[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
SMILESC1=Cc2c(cc3c4cccc5c6ccccc6cc(c6cccc2c36)c54)CC1
InChIInChI=1S/C28H18/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1,3-7,9-16H,2,8H2
InChIKeyWRMUNCPOTICNKJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP7.85
Rot. Bonds

About 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

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 (PubChem CID 143133599) has the molecular formula C28H18 and a molecular weight of 354.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptacyclo[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
PubChem CID143133599
Molecular FormulaC28H18
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Nameheptacyclo[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
SMILESC1=Cc2c(cc3c4cccc5c6ccccc6cc(c6cccc2c36)c54)CC1
InChIInChI=1S/C28H18/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1,3-7,9-16H,2,8H2
InChIKeyWRMUNCPOTICNKJ-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[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 with MolForge

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Related Compounds

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
CID 144989571
CID 144989571
1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
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
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
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
N-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-N-(3-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614464
6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene
CID 102057755
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
CID 12054520
2-(7,8-dihydrophenanthren-3-yl)-6-phenanthren-3-yl-9,10-diphenylanthracene
CID 59766384
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2c(cc3c4cccc5c6ccccc6cc(c6cccc2c36)c54)CC1.
What is the InChIKey of 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?
The InChIKey is WRMUNCPOTICNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25/h1,3-7,9-16H,2,8H2.
What are the key properties of 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?
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 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[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 is sourced from PubChem (CID 143133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).