5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane

C126H166N2 — CID 160561458

IUPAC5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1c(CC)c2c3ccccc3ccc2c2ccccc12.CCc1c(CC)c2ccc3ccccc3c2c2ccccc12.CCc1c(CC)c2ccccc2c2ccccc12.CCc1nc2ccccc2c2c1ccc1ccccc12.CCc1nc2ccccc2c2ccccc12
InChIInChI=1S/2C22H20.C19H15N.C18H18.C15H13N.10C3H8/c1-3-16-17(4-2)22-18-10-6-5-9-15(18)13-14-21(22)20-12-8-7-11-19(16)20;1-3-16-17(4-2)21-14-13-15-9-5-6-10-18(15)22(21)20-12-8-7-11-19(16)20;1-2-17-16-12-11-13-7-3-4-8-14(13)19(16)15-9-5-6-10-18(15)20-17;1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-15(13)16-14;10*1-3-2/h2*5-14H,3-4H2,1-2H3;3-12H,2H2,1H3;5-12H,3-4H2,1-2H3;3-10H,2H2,1H3;10*3H2,1-2H3
InChIKeyQZJDEQPKGMDXFZ-UHFFFAOYSA-N
MW1708.73 g/mol
LogP40.88
Rot. Bonds8

About 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane

5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane (PubChem CID 160561458) has the molecular formula C126H166N2 and a molecular weight of 1708.73 g/mol. Its IUPAC name is 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane.

Molecular Properties

Compound Name5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane
PubChem CID160561458
Molecular FormulaC126H166N2
Molecular Weight1708.73 g/mol
Exact Mass1707.31
IUPAC Name5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1c(CC)c2c3ccccc3ccc2c2ccccc12.CCc1c(CC)c2ccc3ccccc3c2c2ccccc12.CCc1c(CC)c2ccccc2c2ccccc12.CCc1nc2ccccc2c2c1ccc1ccccc12.CCc1nc2ccccc2c2ccccc12
InChIInChI=1S/2C22H20.C19H15N.C18H18.C15H13N.10C3H8/c1-3-16-17(4-2)22-18-10-6-5-9-15(18)13-14-21(22)20-12-8-7-11-19(16)20;1-3-16-17(4-2)21-14-13-15-9-5-6-10-18(15)22(21)20-12-8-7-11-19(16)20;1-2-17-16-12-11-13-7-3-4-8-14(13)19(16)15-9-5-6-10-18(15)20-17;1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-15(13)16-14;10*1-3-2/h2*5-14H,3-4H2,1-2H3;3-12H,2H2,1H3;5-12H,3-4H2,1-2H3;3-10H,2H2,1H3;10*3H2,1-2H3
InChIKeyQZJDEQPKGMDXFZ-UHFFFAOYSA-N
XLogP40.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001708.73
LogP ≤ 540.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658
2-[5-(2-hydroxyethyl)chrysen-6-yl]ethanol
CID 87369423
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
4-ethylquinazolin-2-amine
CID 10352174
22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
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2,4-diethyl-3-(4-fluorophenoxy)quinoline
CID 174766627
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
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CID 146450775

Frequently Asked Questions

What is the IUPAC name of 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane?
The IUPAC name of 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane (CID 160561458) is 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane.
What is the SMILES notation for 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane?
The canonical SMILES for 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane is CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1c(CC)c2c3ccccc3ccc2c2ccccc12.CCc1c(CC)c2ccc3ccccc3c2c2ccccc12.CCc1c(CC)c2ccccc2c2ccccc12.CCc1nc2ccccc2c2c1ccc1ccccc12.CCc1nc2ccccc2c2ccccc12.
What is the InChIKey of 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane?
The InChIKey is QZJDEQPKGMDXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20.C19H15N.C18H18.C15H13N.10C3H8/c1-3-16-17(4-2)22-18-10-6-5-9-15(18)13-14-21(22)20-12-8-7-11-19(16)20;1-3-16-17(4-2)21-14-13-15-9-5-6-10-18(15)22(21)20-12-8-7-11-19(16)20;1-2-17-16-12-11-13-7-3-4-8-14(13)19(16)15-9-5-6-10-18(15)20-17;1-3-13-14(4-2)16-10-6-8-12-18(16)17-11-7-5-9-15(13)17;1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-15(13)16-14;10*1-3-2/h2*5-14H,3-4H2,1-2H3;3-12H,2H2,1H3;5-12H,3-4H2,1-2H3;3-10H,2H2,1H3;10*3H2,1-2H3.
What are the key properties of 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane?
5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane has a molecular weight of 1708.73 g/mol, XLogP of 40.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethylbenzo[c]phenanthrene;5,6-diethylchrysene;9,10-diethylphenanthrene;6-ethylbenzo[k]phenanthridine;6-ethylphenanthridine;propane is sourced from PubChem (CID 160561458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).