4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline

C42H41NO2 — CID 23573971

IUPAC4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1C(CCCC1(C)C)c1ccccc1-3
InChIInChI=1S/C42H41NO2/c1-41(2)24-11-16-34-31-14-9-10-15-32(31)37-33-22-21-30(44-5)26-36(33)40-35(38(37)39(34)41)23-25-42(45-40,27-12-7-6-8-13-27)28-17-19-29(20-18-28)43(3)4/h6-10,12-15,17-23,25-26,34,39H,11,16,24H2,1-5H3
InChIKeyTVWPWIIRHSNLNG-UHFFFAOYSA-N
MW591.80 g/mol
LogP10.32
Rot. Bonds4

About 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline

4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline (PubChem CID 23573971) has the molecular formula C42H41NO2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
PubChem CID23573971
Molecular FormulaC42H41NO2
Molecular Weight591.80 g/mol
Exact Mass591.31
IUPAC Name4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1C(CCCC1(C)C)c1ccccc1-3
InChIInChI=1S/C42H41NO2/c1-41(2)24-11-16-34-31-14-9-10-15-32(31)37-33-22-21-30(44-5)26-36(33)40-35(38(37)39(34)41)23-25-42(45-40,27-12-7-6-8-13-27)28-17-19-29(20-18-28)43(3)4/h6-10,12-15,17-23,25-26,34,39H,11,16,24H2,1-5H3
InChIKeyTVWPWIIRHSNLNG-UHFFFAOYSA-N
XLogP10.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline (CID 23573971) is 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline is COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1C(CCCC1(C)C)c1ccccc1-3.
What is the InChIKey of 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The InChIKey is TVWPWIIRHSNLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NO2/c1-41(2)24-11-16-34-31-14-9-10-15-32(31)37-33-22-21-30(44-5)26-36(33)40-35(38(37)39(34)41)23-25-42(45-40,27-12-7-6-8-13-27)28-17-19-29(20-18-28)43(3)4/h6-10,12-15,17-23,25-26,34,39H,11,16,24H2,1-5H3.
What are the key properties of 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline has a molecular weight of 591.80 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-methoxy-25,25-dimethyl-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 23573971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).