1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde

C46H45NO3 — CID 134222134

IUPAC1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(C=O)ccc13)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C2
InChIInChI=1S/C46H45NO3/c1-43(2)28-44(3,4)30-45(29-43)39-13-9-8-12-36(39)40-35-19-14-31(27-48)26-38(35)42-37(41(40)45)20-21-46(50-42,32-10-6-5-7-11-32)33-15-17-34(18-16-33)47-22-24-49-25-23-47/h5-21,26-27H,22-25,28-30H2,1-4H3
InChIKeyGHMBDXXIRXVIBM-UHFFFAOYSA-N
MW659.87 g/mol
LogP10.34
Rot. Bonds4

About 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde

1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde (PubChem CID 134222134) has the molecular formula C46H45NO3 and a molecular weight of 659.87 g/mol. Its IUPAC name is 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde.

Molecular Properties

Compound Name1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde
PubChem CID134222134
Molecular FormulaC46H45NO3
Molecular Weight659.87 g/mol
Exact Mass659.34
IUPAC Name1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(C=O)ccc13)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C2
InChIInChI=1S/C46H45NO3/c1-43(2)28-44(3,4)30-45(29-43)39-13-9-8-12-36(39)40-35-19-14-31(27-48)26-38(35)42-37(41(40)45)20-21-46(50-42,32-10-6-5-7-11-32)33-15-17-34(18-16-33)47-22-24-49-25-23-47/h5-21,26-27H,22-25,28-30H2,1-4H3
InChIKeyGHMBDXXIRXVIBM-UHFFFAOYSA-N
XLogP10.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde?
The IUPAC name of 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde (CID 134222134) is 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde.
What is the SMILES notation for 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde?
The canonical SMILES for 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde is CC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(C=O)ccc13)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C2.
What is the InChIKey of 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde?
The InChIKey is GHMBDXXIRXVIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NO3/c1-43(2)28-44(3,4)30-45(29-43)39-13-9-8-12-36(39)40-35-19-14-31(27-48)26-38(35)42-37(41(40)45)20-21-46(50-42,32-10-6-5-7-11-32)33-15-17-34(18-16-33)47-22-24-49-25-23-47/h5-21,26-27H,22-25,28-30H2,1-4H3.
What are the key properties of 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde?
1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde has a molecular weight of 659.87 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',5',5'-tetramethyl-5-(4-morpholin-4-ylphenyl)-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-10-carbaldehyde is sourced from PubChem (CID 134222134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).