adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane

C137H254OS — CID 161401407

IUPACadamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane
SMILESC.C1C2CC3CC1CC(C2)C3.C1CC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCOC1.C1CCSC1.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)C1c2ccccc2-c2ccccc21.c1ccc2c(c1)CC2.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H16.C10H16.C10H8.C8H8.C7H14.C6H12.C6H6.2C5H10.C4H8O.C4H8S.C4H8.12C4H10.C3H6.CH4/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-6-5-7(8)3-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-4-3-1;12*1-4(2)3;1-2-3-1;/h3-11,16H,1-2H3;7-10H,1-6H2;1-8H;1-4H,5-6H2;1-7H2;1-6H2;1-6H;2*1-5H2;2*1-4H2;1-4H2;12*4H,1-3H3;1-3H2;1H4
InChIKeyVUHBBOCQHUSSCH-UHFFFAOYSA-N
MW1949.60 g/mol
LogP48.20
Rot. Bonds1

About adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane

adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane (PubChem CID 161401407) has the molecular formula C137H254OS and a molecular weight of 1949.60 g/mol. Its IUPAC name is adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane.

Molecular Properties

Compound Nameadamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane
PubChem CID161401407
Molecular FormulaC137H254OS
Molecular Weight1949.60 g/mol
Exact Mass1947.95
IUPAC Nameadamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane
SMILESC.C1C2CC3CC1CC(C2)C3.C1CC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCOC1.C1CCSC1.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)C1c2ccccc2-c2ccccc21.c1ccc2c(c1)CC2.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H16.C10H16.C10H8.C8H8.C7H14.C6H12.C6H6.2C5H10.C4H8O.C4H8S.C4H8.12C4H10.C3H6.CH4/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-6-5-7(8)3-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-4-3-1;12*1-4(2)3;1-2-3-1;/h3-11,16H,1-2H3;7-10H,1-6H2;1-8H;1-4H,5-6H2;1-7H2;1-6H2;1-6H;2*1-5H2;2*1-4H2;1-4H2;12*4H,1-3H3;1-3H2;1H4
InChIKeyVUHBBOCQHUSSCH-UHFFFAOYSA-N
XLogP48.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001949.60
LogP ≤ 548.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane with MolForge

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Related Compounds

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benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane?
The IUPAC name of adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane (CID 161401407) is adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane.
What is the SMILES notation for adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane?
The canonical SMILES for adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane is C.C1C2CC3CC1CC(C2)C3.C1CC1.C1CCC1.C1CCCC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCOC1.C1CCSC1.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)C1c2ccccc2-c2ccccc21.c1ccc2c(c1)CC2.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane?
The InChIKey is VUHBBOCQHUSSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C10H16.C10H8.C8H8.C7H14.C6H12.C6H6.2C5H10.C4H8O.C4H8S.C4H8.12C4H10.C3H6.CH4/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-6-5-7(8)3-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-4-3-1;12*1-4(2)3;1-2-3-1;/h3-11,16H,1-2H3;7-10H,1-6H2;1-8H;1-4H,5-6H2;1-7H2;1-6H2;1-6H;2*1-5H2;2*1-4H2;1-4H2;12*4H,1-3H3;1-3H2;1H4.
What are the key properties of adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane?
adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane has a molecular weight of 1949.60 g/mol, XLogP of 48.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;benzene;bicyclo[4.2.0]octa-1,3,5-triene;cyclobutane;cycloheptane;cyclohexane;bis(cyclopentane);cyclopropane;methane;dodecakis(2-methylpropane);naphthalene;oxolane;9-propan-2-yl-9H-fluorene;thiolane is sourced from PubChem (CID 161401407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).