benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene

C369H446 — CID 161453125

IUPACbenzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene
SMILESC.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2ccc3cccc(C)c3c12.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C24H12.C22H12.C20H12.6C16H10.C16H14.7C10H8.C6H12.4C6H6.15C4H10.15C2H6.CH4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;6*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13;7*1-2-6-10-8-4-3-7-9(10)5-1;5*1-2-4-6-5-3-1;15*1-4(2)3;15*1-2;/h1-12H;1-12H;1-12H;6*1-10H;3-10H,1-2H3;7*1-8H;1-6H2;4*1-6H;15*4H,1-3H3;15*1-2H3;1H4
InChIKeyWAUIJVQJECUECR-UHFFFAOYSA-N
MW4881.63 g/mol
LogP121.03
Rot. Bonds

About benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene

benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene (PubChem CID 161453125) has the molecular formula C369H446 and a molecular weight of 4881.63 g/mol. Its IUPAC name is benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene.

Molecular Properties

Compound Namebenzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene
PubChem CID161453125
Molecular FormulaC369H446
Molecular Weight4881.63 g/mol
Exact Mass4877.49
IUPAC Namebenzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene
SMILESC.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2ccc3cccc(C)c3c12.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C24H12.C22H12.C20H12.6C16H10.C16H14.7C10H8.C6H12.4C6H6.15C4H10.15C2H6.CH4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;6*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13;7*1-2-6-10-8-4-3-7-9(10)5-1;5*1-2-4-6-5-3-1;15*1-4(2)3;15*1-2;/h1-12H;1-12H;1-12H;6*1-10H;3-10H,1-2H3;7*1-8H;1-6H2;4*1-6H;15*4H,1-3H3;15*1-2H3;1H4
InChIKeyWAUIJVQJECUECR-UHFFFAOYSA-N
XLogP121.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms369
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004881.63
LogP ≤ 5121.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene with MolForge

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Related Compounds

21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
anthracene;decakis(1,1'-biphenyl);1,1-dimethylcyclobutane;1,1-dimethylcyclohexane;ethane;methane;tris(2-methylpropane);phenanthrene;pyrene
CID 158467088
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
CID 159428909
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
anthracene;benzene;ethane;tris(9-methylanthracene);pyrene
CID 158651638
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
CID 161492074
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723

Frequently Asked Questions

What is the IUPAC name of benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene?
The IUPAC name of benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene (CID 161453125) is benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene.
What is the SMILES notation for benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene?
The canonical SMILES for benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene is C.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2ccc3cccc(C)c3c12.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene?
The InChIKey is WAUIJVQJECUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12.C22H12.C20H12.6C16H10.C16H14.7C10H8.C6H12.4C6H6.15C4H10.15C2H6.CH4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;6*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13;7*1-2-6-10-8-4-3-7-9(10)5-1;5*1-2-4-6-5-3-1;15*1-4(2)3;15*1-2;/h1-12H;1-12H;1-12H;6*1-10H;3-10H,1-2H3;7*1-8H;1-6H2;4*1-6H;15*4H,1-3H3;15*1-2H3;1H4.
What are the key properties of benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene?
benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene has a molecular weight of 4881.63 g/mol, XLogP of 121.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene is sourced from PubChem (CID 161453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).