9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole

C58H56N4O2 — CID 59412031

IUPAC9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole
SMILESCCCCCCCOc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(OC)c4)ccc2n3CCCc2ccc(-c3nc(-c4cccc(C)c4)nc(-c4cccc(C)c4)n3)cc2)c1
InChIInChI=1S/C58H56N4O2/c1-5-6-7-8-9-33-64-51-23-13-19-45(37-51)47-29-31-55-53(39-47)52-38-46(44-18-12-22-50(36-44)63-4)28-30-54(52)62(55)32-14-17-42-24-26-43(27-25-42)56-59-57(48-20-10-15-40(2)34-48)61-58(60-56)49-21-11-16-41(3)35-49/h10-13,15-16,18-31,34-39H,5-9,14,17,32-33H2,1-4H3
InChIKeyZYWWSLKEGCINHI-UHFFFAOYSA-N
MW841.11 g/mol
LogP14.92
Rot. Bonds17

About 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole

9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole (PubChem CID 59412031) has the molecular formula C58H56N4O2 and a molecular weight of 841.11 g/mol. Its IUPAC name is 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole.

Molecular Properties

Compound Name9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole
PubChem CID59412031
Molecular FormulaC58H56N4O2
Molecular Weight841.11 g/mol
Exact Mass840.44
IUPAC Name9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole
SMILESCCCCCCCOc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(OC)c4)ccc2n3CCCc2ccc(-c3nc(-c4cccc(C)c4)nc(-c4cccc(C)c4)n3)cc2)c1
InChIInChI=1S/C58H56N4O2/c1-5-6-7-8-9-33-64-51-23-13-19-45(37-51)47-29-31-55-53(39-47)52-38-46(44-18-12-22-50(36-44)63-4)28-30-54(52)62(55)32-14-17-42-24-26-43(27-25-42)56-59-57(48-20-10-15-40(2)34-48)61-58(60-56)49-21-11-16-41(3)35-49/h10-13,15-16,18-31,34-39H,5-9,14,17,32-33H2,1-4H3
InChIKeyZYWWSLKEGCINHI-UHFFFAOYSA-N
XLogP14.92
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.11
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(3-methoxyphenyl)-6-[4-[4-[4-(3-methoxyphenyl)-6-(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 20652055
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-3,6-dimethoxycarbazole
CID 146522505
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2,4-bis(3-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine
CID 90243397
1-(4-butylphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 67950589
2-(3-methoxyphenyl)-1-(3-phenoxypropyl)-6-phenylimidazo[4,5-b]pyridine
CID 23026037
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(3,5-dihexylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine
CID 159204192
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole?
The IUPAC name of 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole (CID 59412031) is 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole.
What is the SMILES notation for 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole?
The canonical SMILES for 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole is CCCCCCCOc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(OC)c4)ccc2n3CCCc2ccc(-c3nc(-c4cccc(C)c4)nc(-c4cccc(C)c4)n3)cc2)c1.
What is the InChIKey of 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole?
The InChIKey is ZYWWSLKEGCINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N4O2/c1-5-6-7-8-9-33-64-51-23-13-19-45(37-51)47-29-31-55-53(39-47)52-38-46(44-18-12-22-50(36-44)63-4)28-30-54(52)62(55)32-14-17-42-24-26-43(27-25-42)56-59-57(48-20-10-15-40(2)34-48)61-58(60-56)49-21-11-16-41(3)35-49/h10-13,15-16,18-31,34-39H,5-9,14,17,32-33H2,1-4H3.
What are the key properties of 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole?
9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole has a molecular weight of 841.11 g/mol, XLogP of 14.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]propyl]-3-(3-heptoxyphenyl)-6-(3-methoxyphenyl)carbazole is sourced from PubChem (CID 59412031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).