3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene

C80H44 — CID 157182573

IUPAC3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
SMILES[H][2H].c1ccc2cc3c(cc2c1)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1cc2ccccc2cc1-5.c1ccc2cc3c(cc2c1)-c1cccc2c(-c4ccc5c6c(cccc46)-c4cc6ccccc6cc4-5)ccc-3c12
InChIInChI=1S/C40H20.C40H22.H2/c1-2-6-22-18-34-30-14-10-26-28-12-16-32-36-20-24-8-4-3-7-23(24)19-35(36)31-15-11-27(38(28)40(31)32)25-9-13-29(39(30)37(25)26)33(34)17-21(22)5-1;1-3-9-25-21-37-33-17-15-27(29-11-5-13-31(39(29)33)35(37)19-23(25)7-1)28-16-18-34-38-22-26-10-4-2-8-24(26)20-36(38)32-14-6-12-30(28)40(32)34;/h1-20H;1-22H;1H/i;;1+1
InChIKeyAOSVEYMADLFYPV-FCHARDOESA-N
MW1006.24 g/mol
LogP22.85
Rot. Bonds1

About 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene

3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene (PubChem CID 157182573) has the molecular formula C80H44 and a molecular weight of 1006.24 g/mol. Its IUPAC name is 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene.

Molecular Properties

Compound Name3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
PubChem CID157182573
Molecular FormulaC80H44
Molecular Weight1006.24 g/mol
Exact Mass1005.35
IUPAC Name3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
SMILES[H][2H].c1ccc2cc3c(cc2c1)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1cc2ccccc2cc1-5.c1ccc2cc3c(cc2c1)-c1cccc2c(-c4ccc5c6c(cccc46)-c4cc6ccccc6cc4-5)ccc-3c12
InChIInChI=1S/C40H20.C40H22.H2/c1-2-6-22-18-34-30-14-10-26-28-12-16-32-36-20-24-8-4-3-7-23(24)19-35(36)31-15-11-27(38(28)40(31)32)25-9-13-29(39(30)37(25)26)33(34)17-21(22)5-1;1-3-9-25-21-37-33-17-15-27(29-11-5-13-31(39(29)33)35(37)19-23(25)7-1)28-16-18-34-38-22-26-10-4-2-8-24(26)20-36(38)32-14-6-12-30(28)40(32)34;/h1-20H;1-22H;1H/i;;1+1
InChIKeyAOSVEYMADLFYPV-FCHARDOESA-N
XLogP22.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.24
LogP ≤ 522.85
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 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The IUPAC name of 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene (CID 157182573) is 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene.
What is the SMILES notation for 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The canonical SMILES for 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene is [H][2H].c1ccc2cc3c(cc2c1)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1cc2ccccc2cc1-5.c1ccc2cc3c(cc2c1)-c1cccc2c(-c4ccc5c6c(cccc46)-c4cc6ccccc6cc4-5)ccc-3c12.
What is the InChIKey of 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
The InChIKey is AOSVEYMADLFYPV-FCHARDOESA-N. The full InChI is InChI=1S/C40H20.C40H22.H2/c1-2-6-22-18-34-30-14-10-26-28-12-16-32-36-20-24-8-4-3-7-23(24)19-35(36)31-15-11-27(38(28)40(31)32)25-9-13-29(39(30)37(25)26)33(34)17-21(22)5-1;1-3-9-25-21-37-33-17-15-27(29-11-5-13-31(39(29)33)35(37)19-23(25)7-1)28-16-18-34-38-22-26-10-4-2-8-24(26)20-36(38)32-14-6-12-30(28)40(32)34;/h1-20H;1-22H;1H/i;;1+1.
What are the key properties of 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene?
3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene has a molecular weight of 1006.24 g/mol, XLogP of 22.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene is sourced from PubChem (CID 157182573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).