1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene

C127H162N2O4 — CID 160668266

IUPAC1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene
SMILESCC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c2c(c1C)-c1c(C)c(C)c(C)c(C)c1C2(C)C.Cc1c(C)c2c3c(c(C)c(C)c4c3c1C(=O)N(C)C4=O)C(=O)N(C)C2=O.Cc1c(C)c2c3c(c1C)C(C)(C)C(C)(C)c1c(C)c(C)c(C)c(c1-3)C(C)(C)C2(C)C
InChIInChI=1S/C30H42.C23H30.C20H18N2O4.3C14H18.C12H18/c1-15-17(3)23-21-22-25(29(11,12)27(23,7)8)19(5)16(2)20(6)26(22)30(13,14)28(9,10)24(21)18(15)4;1-11-13(3)17(7)21-19(15(11)5)20-16(6)12(2)14(4)18(8)22(20)23(21,9)10;1-7-8(2)12-16-14(20(26)22(6)18(12)24)10(4)9(3)13-15(16)11(7)17(23)21(5)19(13)25;3*1-7-8-14-12(5)10(3)9(2)11(4)13(14)6;1-7-8(2)10(4)12(6)11(5)9(7)3/h1-14H3;1-10H3;1-6H3;3*1-6H3;1-6H3
InChIKeyRMPDAFAAMBKRKT-UHFFFAOYSA-N
MW1780.70 g/mol
LogP31.66
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene

1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene (PubChem CID 160668266) has the molecular formula C127H162N2O4 and a molecular weight of 1780.70 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene
PubChem CID160668266
Molecular FormulaC127H162N2O4
Molecular Weight1780.70 g/mol
Exact Mass1779.25
IUPAC Name1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene
SMILESCC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c2c(c1C)-c1c(C)c(C)c(C)c(C)c1C2(C)C.Cc1c(C)c2c3c(c(C)c(C)c4c3c1C(=O)N(C)C4=O)C(=O)N(C)C2=O.Cc1c(C)c2c3c(c1C)C(C)(C)C(C)(C)c1c(C)c(C)c(C)c(c1-3)C(C)(C)C2(C)C
InChIInChI=1S/C30H42.C23H30.C20H18N2O4.3C14H18.C12H18/c1-15-17(3)23-21-22-25(29(11,12)27(23,7)8)19(5)16(2)20(6)26(22)30(13,14)28(9,10)24(21)18(15)4;1-11-13(3)17(7)21-19(15(11)5)20-16(6)12(2)14(4)18(8)22(20)23(21,9)10;1-7-8(2)12-16-14(20(26)22(6)18(12)24)10(4)9(3)13-15(16)11(7)17(23)21(5)19(13)25;3*1-7-8-14-12(5)10(3)9(2)11(4)13(14)6;1-7-8(2)10(4)12(6)11(5)9(7)3/h1-14H3;1-10H3;1-6H3;3*1-6H3;1-6H3
InChIKeyRMPDAFAAMBKRKT-UHFFFAOYSA-N
XLogP31.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.70
LogP ≤ 531.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene (CID 160668266) is 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene is CC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.CC#Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c2c(c1C)-c1c(C)c(C)c(C)c(C)c1C2(C)C.Cc1c(C)c2c3c(c(C)c(C)c4c3c1C(=O)N(C)C4=O)C(=O)N(C)C2=O.Cc1c(C)c2c3c(c1C)C(C)(C)C(C)(C)c1c(C)c(C)c(C)c(c1-3)C(C)(C)C2(C)C.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene?
The InChIKey is RMPDAFAAMBKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42.C23H30.C20H18N2O4.3C14H18.C12H18/c1-15-17(3)23-21-22-25(29(11,12)27(23,7)8)19(5)16(2)20(6)26(22)30(13,14)28(9,10)24(21)18(15)4;1-11-13(3)17(7)21-19(15(11)5)20-16(6)12(2)14(4)18(8)22(20)23(21,9)10;1-7-8(2)12-16-14(20(26)22(6)18(12)24)10(4)9(3)13-15(16)11(7)17(23)21(5)19(13)25;3*1-7-8-14-12(5)10(3)9(2)11(4)13(14)6;1-7-8(2)10(4)12(6)11(5)9(7)3/h1-14H3;1-10H3;1-6H3;3*1-6H3;1-6H3.
What are the key properties of 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene?
1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene has a molecular weight of 1780.70 g/mol, XLogP of 31.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,9-decamethylfluorene;1,2,3,4,5,6-hexamethylbenzene;2,3,6,9,10,13-hexamethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tris(1,2,3,4,5-pentamethyl-6-prop-1-ynylbenzene);1,2,3,4,4,5,5,6,7,8,9,9,10,10-tetradecamethylpyrene is sourced from PubChem (CID 160668266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).