1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane

C55H54 — CID 143856161

IUPAC1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane
SMILESCC.CC.CC1(C)C2=C(CC=CC(c3ccc4ccc5cccc6ccc3c4c56)=C2)c2ccc(-c3ccc4ccc5c6c(ccc3c46)=CCC5)cc21.CCC
InChIInChI=1S/C48H34.C3H8.2C2H6/c1-48(2)42-26-34(36-21-16-32-14-12-28-6-3-8-30-18-24-40(36)46(32)44(28)30)10-5-11-38(42)39-23-20-35(27-43(39)48)37-22-17-33-15-13-29-7-4-9-31-19-25-41(37)47(33)45(29)31;1-3-2;2*1-2/h3,5-6,8-10,12-27H,4,7,11H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyZDAXZOGMODVIRB-UHFFFAOYSA-N
MW715.04 g/mol
LogP15.56
Rot. Bonds2

About 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane

1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane (PubChem CID 143856161) has the molecular formula C55H54 and a molecular weight of 715.04 g/mol. Its IUPAC name is 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane.

Molecular Properties

Compound Name1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane
PubChem CID143856161
Molecular FormulaC55H54
Molecular Weight715.04 g/mol
Exact Mass714.42
IUPAC Name1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane
SMILESCC.CC.CC1(C)C2=C(CC=CC(c3ccc4ccc5cccc6ccc3c4c56)=C2)c2ccc(-c3ccc4ccc5c6c(ccc3c46)=CCC5)cc21.CCC
InChIInChI=1S/C48H34.C3H8.2C2H6/c1-48(2)42-26-34(36-21-16-32-14-12-28-6-3-8-30-18-24-40(36)46(32)44(28)30)10-5-11-38(42)39-23-20-35(27-43(39)48)37-22-17-33-15-13-29-7-4-9-31-19-25-41(37)47(33)45(29)31;1-3-2;2*1-2/h3,5-6,8-10,12-27H,4,7,11H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyZDAXZOGMODVIRB-UHFFFAOYSA-N
XLogP15.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.04
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 129171402
3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
CID 123741109
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
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1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
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1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002131
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
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10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123499931
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane?
The IUPAC name of 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane (CID 143856161) is 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane.
What is the SMILES notation for 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane?
The canonical SMILES for 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane is CC.CC.CC1(C)C2=C(CC=CC(c3ccc4ccc5cccc6ccc3c4c56)=C2)c2ccc(-c3ccc4ccc5c6c(ccc3c46)=CCC5)cc21.CCC.
What is the InChIKey of 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane?
The InChIKey is ZDAXZOGMODVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34.C3H8.2C2H6/c1-48(2)42-26-34(36-21-16-32-14-12-28-6-3-8-30-18-24-40(36)46(32)44(28)30)10-5-11-38(42)39-23-20-35(27-43(39)48)37-22-17-33-15-13-29-7-4-9-31-19-25-41(37)47(33)45(29)31;1-3-2;2*1-2/h3,5-6,8-10,12-27H,4,7,11H2,1-2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane?
1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane has a molecular weight of 715.04 g/mol, XLogP of 15.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydropyren-1-yl)-10,10-dimethyl-5H-benzo[a]azulen-8-yl]pyrene;ethane;propane is sourced from PubChem (CID 143856161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).