5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C77H87NO5 — CID 88859832

IUPAC5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESC=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1
InChIInChI=1S/C77H87NO5/c1-47(2)43-74(12,13)48-23-31-52(32-24-48)78(53-33-25-49(26-34-53)75(14,15)44-71(3,4)5)61-40-39-58-64-56(61)21-20-22-57(64)66-62(81-54-35-27-50(28-36-54)76(16,17)45-72(6,7)8)41-59-65-60(70(80)83-69(59)79)42-63(67(58)68(65)66)82-55-37-29-51(30-38-55)77(18,19)46-73(9,10)11/h20-42H,1,43-46H2,2-19H3
InChIKeyPJUQSXAQQCFMRV-UHFFFAOYSA-N
MW1106.54 g/mol
LogP22.49
Rot. Bonds16

About 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 88859832) has the molecular formula C77H87NO5 and a molecular weight of 1106.54 g/mol. Its IUPAC name is 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

Compound Name5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
PubChem CID88859832
Molecular FormulaC77H87NO5
Molecular Weight1106.54 g/mol
Exact Mass1105.66
IUPAC Name5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESC=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1
InChIInChI=1S/C77H87NO5/c1-47(2)43-74(12,13)48-23-31-52(32-24-48)78(53-33-25-49(26-34-53)75(14,15)44-71(3,4)5)61-40-39-58-64-56(61)21-20-22-57(64)66-62(81-54-35-27-50(28-36-54)76(16,17)45-72(6,7)8)41-59-65-60(70(80)83-69(59)79)42-63(67(58)68(65)66)82-55-37-29-51(30-38-55)77(18,19)46-73(9,10)11/h20-42H,1,43-46H2,2-19H3
InChIKeyPJUQSXAQQCFMRV-UHFFFAOYSA-N
XLogP22.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.54
LogP ≤ 522.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The IUPAC name of 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 88859832) is 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.
What is the SMILES notation for 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The canonical SMILES for 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is C=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1.
What is the InChIKey of 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The InChIKey is PJUQSXAQQCFMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H87NO5/c1-47(2)43-74(12,13)48-23-31-52(32-24-48)78(53-33-25-49(26-34-53)75(14,15)44-71(3,4)5)61-40-39-58-64-56(61)21-20-22-57(64)66-62(81-54-35-27-50(28-36-54)76(16,17)45-72(6,7)8)41-59-65-60(70(80)83-69(59)79)42-63(67(58)68(65)66)82-55-37-29-51(30-38-55)77(18,19)46-73(9,10)11/h20-42H,1,43-46H2,2-19H3.
What are the key properties of 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 1106.54 g/mol, XLogP of 22.49, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 88859832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).