1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene

C180H196N10O7S — CID 159375967

About 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene

1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene (PubChem CID 159375967) has the molecular formula C180H196N10O7S and a molecular weight of 2643.68 g/mol. Its IUPAC name is 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene
• PubChem CID: 159375967
• Molecular Formula: C180H196N10O7S
• Molecular Weight: 2643.68 g/mol
• Exact Mass: 2641.50
• IUPAC Name: 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene
• SMILES: C.C.C.C.C.C.C.C.C.CC=Cc1ccc(C)cc1.CNc1ccc(Nc2ccc(N=C3C=CC(=Nc4ccc(C)cc4)C=C3)cc2)cc1.COc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.Cc1cc(C)c2cccccc1-2.Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1ccc2[nH]c3ccc(C)cc3c2c1.Cc1cccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1
• InChI: InChI=1S/C28H22O4.C26H24N4.C22H18N4.C21H18O3.C18H14.C14H13N.C12H12.C10H12.C8H10.C6H9N.C6H8S.9CH4/c1-19-3-5-20(6-4-19)27(29)21-7-9-22(10-8-21)28(30)23-11-13-25(14-12-23)32-26-17-15-24(31-2)16-18-26;1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22;1-13-4-3-5-17(10-13)22-25-19-9-7-16(12-21(19)26-22)15-6-8-18-20(11-15)24-14(2)23-18;1-15-3-5-16(6-4-15)21(22)17-7-9-19(10-8-17)24-20-13-11-18(23-2)12-14-20;1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13;1-9-8-10(2)12-7-5-3-4-6-11(9)12;1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5;;;;;;;;;/h3-18H,1-2H3;3-18,27,29H,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26);3-14H,1-2H3;3-10H,1-2H3;3-8,15H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;9*1H4/b;28-23-,30-25+
• InChIKey: ADLHWQUUBIJZOV-MHMCYORZSA-N
• XLogP: 51.03
• TPSA: 225.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.68
LogP ≤ 5	51.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene?

The IUPAC name of 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene (CID 159375967) is 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene.

What is the SMILES notation for 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene?

The canonical SMILES for 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene is C.C.C.C.C.C.C.C.C.CC=Cc1ccc(C)cc1.CNc1ccc(Nc2ccc(N=C3C=CC(=Nc4ccc(C)cc4)C=C3)cc2)cc1.COc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.Cc1cc(C)c2cccccc1-2.Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1ccc2[nH]c3ccc(C)cc3c2c1.Cc1cccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)c1.

What is the InChIKey of 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene?

The InChIKey is ADLHWQUUBIJZOV-MHMCYORZSA-N. The full InChI is InChI=1S/C28H22O4.C26H24N4.C22H18N4.C21H18O3.C18H14.C14H13N.C12H12.C10H12.C8H10.C6H9N.C6H8S.9CH4/c1-19-3-5-20(6-4-19)27(29)21-7-9-22(10-8-21)28(30)23-11-13-25(14-12-23)32-26-17-15-24(31-2)16-18-26;1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22;1-13-4-3-5-17(10-13)22-25-19-9-7-16(12-21(19)26-22)15-6-8-18-20(11-15)24-14(2)23-18;1-15-3-5-16(6-4-15)21(22)17-7-9-19(10-8-17)24-20-13-11-18(23-2)12-14-20;1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13;1-9-8-10(2)12-7-5-3-4-6-11(9)12;1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5;;;;;;;;;/h3-18H,1-2H3;3-18,27,29H,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26);3-14H,1-2H3;3-10H,1-2H3;3-8,15H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;9*1H4/b;28-23-,30-25+;;;;;;;;;;;;;;;;;;.

What are the key properties of 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene?

1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene has a molecular weight of 2643.68 g/mol, XLogP of 51.03, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylazulene;3,6-dimethyl-9H-carbazole;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]benzene-1,4-diamine;1-methyl-4-prop-1-enylbenzene;1,4-xylene is sourced from PubChem (CID 159375967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).