2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C89H118N4O4 — CID 87411615

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(N(C)C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(N(C)C)c1
InChIInChI=1S/C89H118N4O4/c1-55-40-57(43-64(41-55)90(25)26)72-49-63(88(23,24)54-82(6,7)8)51-78(93-75-36-32-60(85(15,16)17)46-68(75)69-47-61(86(18,19)20)33-37-76(69)93)89(72,95)97-39-29-38-96-80-56(2)42-65(91(27)28)52-71(80)70-48-62(87(21,22)53-81(3,4)5)50-77(79(70)94)92-73-34-30-58(83(9,10)11)44-66(73)67-45-59(84(12,13)14)31-35-74(67)92/h30-37,40-52,78,94-95H,29,38-39,53-54H2,1-28H3
InChIKeyMUJADVCLWQQCRA-UHFFFAOYSA-N
MW1307.95 g/mol
LogP23.12
Rot. Bonds16

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87411615) has the molecular formula C89H118N4O4 and a molecular weight of 1307.95 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87411615
Molecular FormulaC89H118N4O4
Molecular Weight1307.95 g/mol
Exact Mass1306.92
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(N(C)C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(N(C)C)c1
InChIInChI=1S/C89H118N4O4/c1-55-40-57(43-64(41-55)90(25)26)72-49-63(88(23,24)54-82(6,7)8)51-78(93-75-36-32-60(85(15,16)17)46-68(75)69-47-61(86(18,19)20)33-37-76(69)93)89(72,95)97-39-29-38-96-80-56(2)42-65(91(27)28)52-71(80)70-48-62(87(21,22)53-81(3,4)5)50-77(79(70)94)92-73-34-30-58(83(9,10)11)44-66(73)67-45-59(84(12,13)14)31-35-74(67)92/h30-37,40-52,78,94-95H,29,38-39,53-54H2,1-28H3
InChIKeyMUJADVCLWQQCRA-UHFFFAOYSA-N
XLogP23.12
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.95
LogP ≤ 523.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87411615) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(N(C)C)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(N(C)C)c1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is MUJADVCLWQQCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H118N4O4/c1-55-40-57(43-64(41-55)90(25)26)72-49-63(88(23,24)54-82(6,7)8)51-78(93-75-36-32-60(85(15,16)17)46-68(75)69-47-61(86(18,19)20)33-37-76(69)93)89(72,95)97-39-29-38-96-80-56(2)42-65(91(27)28)52-71(80)70-48-62(87(21,22)53-81(3,4)5)50-77(79(70)94)92-73-34-30-58(83(9,10)11)44-66(73)67-45-59(84(12,13)14)31-35-74(67)92/h30-37,40-52,78,94-95H,29,38-39,53-54H2,1-28H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1307.95 g/mol, XLogP of 23.12, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-(dimethylamino)-5-methylphenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(dimethylamino)-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87411615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).