cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine

C180H217N13S4 — CID 158805044

IUPACcumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
SMILESCC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1.CC(C)c1ncccn1
InChIInChI=1S/2C13H14.C12H14.4C11H13N.4C11H12S.C9H12.3C8H11N.3C7H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;3*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7/h2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;3-8,12H,1-2H3;3-4,6-8H,5H2,1-2H3;2*3-8,12H,1-2H3;4*3-8H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3*3-6H,1-2H3
InChIKeyITYVGZQZTPDXDX-UHFFFAOYSA-N
MW2691.07 g/mol
LogP54.57
Rot. Bonds18

About cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine

cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine (PubChem CID 158805044) has the molecular formula C180H217N13S4 and a molecular weight of 2691.07 g/mol. Its IUPAC name is cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine.

Molecular Properties

Compound Namecumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
PubChem CID158805044
Molecular FormulaC180H217N13S4
Molecular Weight2691.07 g/mol
Exact Mass2688.63
IUPAC Namecumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
SMILESCC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1.CC(C)c1ncccn1
InChIInChI=1S/2C13H14.C12H14.4C11H13N.4C11H12S.C9H12.3C8H11N.3C7H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;3*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7/h2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;3-8,12H,1-2H3;3-4,6-8H,5H2,1-2H3;2*3-8,12H,1-2H3;4*3-8H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3*3-6H,1-2H3
InChIKeyITYVGZQZTPDXDX-UHFFFAOYSA-N
XLogP54.57
TPSA175.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002691.07
LogP ≤ 554.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(3-amino-2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(2-methyl-1H-indol-6-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;bis(1-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile)
CID 157402119
8-[4,6-Bis[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58058978
4-[3-[4,6-Bis[3-[8-[8-(3-pyrimidin-4-yl-2-pyridinyl)pyrido[4,3-b]indol-5-yl]dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-12-(3-pyrimidin-4-yl-2-pyridinyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099619
8-[6-[6-[5-[2,3,7-Trimethyl-1,9-diphenyl-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]dibenzothiophen-4-yl]pyrido[3,2-b]indol-8-yl]-2-pyridinyl]-2-pyridinyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099641
3-[3-(1,3,5-Triazin-2-yl)pyrazin-2-yl]-9-[8-[4-[6-[4-[8-[3-[3-(1,3,5-triazin-2-yl)pyrazin-2-yl]carbazol-9-yl]dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-2-[4-[8-[3-(1,3,5-triazin-2-yl)pyrazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 58099746
20-Pyrimidin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 89569897
5-Pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 89569919
22-Pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene
CID 89570089
5-Pyrimidin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 89570158
4-Propan-2-yl-14-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 89940528
2-propan-2-yl-7-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazole
CID 89945800
22-[5-(4,6-Diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250087

Frequently Asked Questions

What is the IUPAC name of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?
The IUPAC name of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine (CID 158805044) is cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine.
What is the SMILES notation for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?
The canonical SMILES for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine is CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1.CC(C)c1ncccn1.
What is the InChIKey of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?
The InChIKey is ITYVGZQZTPDXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.C12H14.4C11H13N.4C11H12S.C9H12.3C8H11N.3C7H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;3*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7/h2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;3-8,12H,1-2H3;3-4,6-8H,5H2,1-2H3;2*3-8,12H,1-2H3;4*3-8H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3*3-6H,1-2H3.
What are the key properties of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?
cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine has a molecular weight of 2691.07 g/mol, XLogP of 54.57, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);6-propan-2-yl-3H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine is sourced from PubChem (CID 158805044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).