4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol

C25H29Cl2NO — CID 21480676

IUPAC4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H29Cl2NO/c1-23(2,3)25(29)8-10-28(11-9-25)15-24-14-20(18-6-4-16(26)12-21(18)24)19-7-5-17(27)13-22(19)24/h4-7,12-13,20,29H,8-11,14-15H2,1-3H3
InChIKeyRAPNYFQBUGFNIY-UHFFFAOYSA-N
MW430.42 g/mol
LogP6.00
Rot. Bonds2

About 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol

4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol (PubChem CID 21480676) has the molecular formula C25H29Cl2NO and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol
PubChem CID21480676
Molecular FormulaC25H29Cl2NO
Molecular Weight430.42 g/mol
Exact Mass429.16
IUPAC Name4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H29Cl2NO/c1-23(2,3)25(29)8-10-28(11-9-25)15-24-14-20(18-6-4-16(26)12-21(18)24)19-7-5-17(27)13-22(19)24/h4-7,12-13,20,29H,8-11,14-15H2,1-3H3
InChIKeyRAPNYFQBUGFNIY-UHFFFAOYSA-N
XLogP6.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol (CID 21480676) is 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol is CC(C)(C)C1(O)CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol?
The InChIKey is RAPNYFQBUGFNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO/c1-23(2,3)25(29)8-10-28(11-9-25)15-24-14-20(18-6-4-16(26)12-21(18)24)19-7-5-17(27)13-22(19)24/h4-7,12-13,20,29H,8-11,14-15H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol?
4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol has a molecular weight of 430.42 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 21480676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).