benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene

C125H114 — CID 163844933

IUPACbenzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
SMILESCC.CC.CC.CC.Cc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C25H14.C22H14.C18H12.C14H10.C10H8.4C7H8.4C2H6/c1-13-12-18-9-8-16-5-3-14-2-4-15-6-7-17-10-11-19(13)25-23(17)21(15)20(14)22(16)24(18)25;1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;4*1-7-5-3-2-4-6-7;4*1-2/h2-12H,1H3;1-14H;1-12H;1-10H;1-8H;4*2-6H,1H3;4*1-2H3
InChIKeyOPHUDLUQELEVLZ-UHFFFAOYSA-N
MW1616.29 g/mol
LogP37.59
Rot. Bonds

About benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene

benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene (PubChem CID 163844933) has the molecular formula C125H114 and a molecular weight of 1616.29 g/mol. Its IUPAC name is benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene.

Molecular Properties

Compound Namebenzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
PubChem CID163844933
Molecular FormulaC125H114
Molecular Weight1616.29 g/mol
Exact Mass1614.89
IUPAC Namebenzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
SMILESCC.CC.CC.CC.Cc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C25H14.C22H14.C18H12.C14H10.C10H8.4C7H8.4C2H6/c1-13-12-18-9-8-16-5-3-14-2-4-15-6-7-17-10-11-19(13)25-23(17)21(15)20(14)22(16)24(18)25;1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;4*1-7-5-3-2-4-6-7;4*1-2/h2-12H,1H3;1-14H;1-12H;1-10H;1-8H;4*2-6H,1H3;4*1-2H3
InChIKeyOPHUDLUQELEVLZ-UHFFFAOYSA-N
XLogP37.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.29
LogP ≤ 537.59
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'}

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Related Compounds

anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
30-methylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123954311
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
ethane;9-methylphenanthrene;toluene;1,4-xylene
CID 143426197
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
CID 159957602
phenanthrene;toluene
CID 158347700
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
10-methylpentacyclo[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 24939091
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
CID 159428909

Frequently Asked Questions

What is the IUPAC name of benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene?
The IUPAC name of benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene (CID 163844933) is benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene.
What is the SMILES notation for benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene?
The canonical SMILES for benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene is CC.CC.CC.CC.Cc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene?
The InChIKey is OPHUDLUQELEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14.C22H14.C18H12.C14H10.C10H8.4C7H8.4C2H6/c1-13-12-18-9-8-16-5-3-14-2-4-15-6-7-17-10-11-19(13)25-23(17)21(15)20(14)22(16)24(18)25;1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;4*1-7-5-3-2-4-6-7;4*1-2/h2-12H,1H3;1-14H;1-12H;1-10H;1-8H;4*2-6H,1H3;4*1-2H3.
What are the key properties of benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene?
benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene has a molecular weight of 1616.29 g/mol, XLogP of 37.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene is sourced from PubChem (CID 163844933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).