pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C110H70 — CID 160736098

IUPACpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12
InChIInChI=1S/5C22H14/c5*1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h5*1-14H
InChIKeyRUYUTYQASZMTOD-UHFFFAOYSA-N
MW1391.77 g/mol
LogP31.50
Rot. Bonds

About pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 160736098) has the molecular formula C110H70 and a molecular weight of 1391.77 g/mol. Its IUPAC name is pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Namepentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID160736098
Molecular FormulaC110H70
Molecular Weight1391.77 g/mol
Exact Mass1390.55
IUPAC Namepentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12
InChIInChI=1S/5C22H14/c5*1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h5*1-14H
InChIKeyRUYUTYQASZMTOD-UHFFFAOYSA-N
XLogP31.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.77
LogP ≤ 531.50
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 pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
naphtho[1,2-b]phenanthrene
CID 5889
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
anthracene;naphthalene;phenanthrene
CID 158591187
benzo[a]anthracene;formonitrile
CID 155409375
CID 123244422
CID 123244422
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298

Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 160736098) is pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12.
What is the InChIKey of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is RUYUTYQASZMTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H14/c5*1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h5*1-14H.
What are the key properties of pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1391.77 g/mol, XLogP of 31.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 160736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).