heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

C28H16 — CID 631772

IUPACheptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESc1ccc2c(c1)-c1cc3ccccc3c3cc4cc5ccccc5cc4c-2c13
InChIInChI=1S/C28H16/c1-2-8-18-14-24-20(13-17(18)7-1)16-25-21-10-4-3-9-19(21)15-26-22-11-5-6-12-23(22)27(24)28(25)26/h1-16H
InChIKeyRSFXQTFQICWUEL-UHFFFAOYSA-N
MW352.44 g/mol
LogP7.95
Rot. Bonds

About heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 631772) has the molecular formula C28H16 and a molecular weight of 352.44 g/mol. Its IUPAC name is heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Nameheptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID631772
Molecular FormulaC28H16
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Nameheptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESc1ccc2c(c1)-c1cc3ccccc3c3cc4cc5ccccc5cc4c-2c13
InChIInChI=1S/C28H16/c1-2-8-18-14-24-20(13-17(18)7-1)16-25-21-10-4-3-9-19(21)15-26-22-11-5-6-12-23(22)27(24)28(25)26/h1-16H
InChIKeyRSFXQTFQICWUEL-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 57.95
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[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479814
1-tetracen-5-yltetracene
CID 91610936
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
CID 162413036
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
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
12-phenylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 21087845
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
decacyclo[22.11.1.02,22.03,19.04,12.05,35.06,11.013,18.025,30.032,36]hexatriaconta-1,3(19),4(12),5(35),6,8,10,13,15,17,20,22,24(36),25,27,29,31,33-octadecaene
CID 635064
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777

Frequently Asked Questions

What is the IUPAC name of heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 631772) is heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is c1ccc2c(c1)-c1cc3ccccc3c3cc4cc5ccccc5cc4c-2c13.
What is the InChIKey of heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is RSFXQTFQICWUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16/c1-2-8-18-14-24-20(13-17(18)7-1)16-25-21-10-4-3-9-19(21)15-26-22-11-5-6-12-23(22)27(24)28(25)26/h1-16H.
What are the key properties of heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 352.44 g/mol, XLogP of 7.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 631772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).