17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

C47H43N — CID 166033164

IUPAC17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1cccc(C)c1N(c1cccc(C(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)ccc2cc1-3
InChIInChI=1S/C47H43N/c1-29(2)33-12-9-13-40(23-33)48(46-30(3)10-8-11-31(46)4)41-21-18-36-26-43-42-25-35-15-14-34(32-16-19-39(20-17-32)47(5,6)7)22-37(35)27-44(42)45(43)28-38(36)24-41/h8-29H,1-7H3
InChIKeyICLFZGBGORSUIG-UHFFFAOYSA-N
MW621.87 g/mol
LogP13.81
Rot. Bonds5

About 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (PubChem CID 166033164) has the molecular formula C47H43N and a molecular weight of 621.87 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

Molecular Properties

Compound Name17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
PubChem CID166033164
Molecular FormulaC47H43N
Molecular Weight621.87 g/mol
Exact Mass621.34
IUPAC Name17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1cccc(C)c1N(c1cccc(C(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)ccc2cc1-3
InChIInChI=1S/C47H43N/c1-29(2)33-12-9-13-40(23-33)48(46-30(3)10-8-11-31(46)4)41-21-18-36-26-43-42-25-35-15-14-34(32-16-19-39(20-17-32)47(5,6)7)22-37(35)27-44(42)45(43)28-38(36)24-41/h8-29H,1-7H3
InChIKeyICLFZGBGORSUIG-UHFFFAOYSA-N
XLogP13.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine with MolForge

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Related Compounds

16-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033407
16-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032796
N-(2,6-dimethylphenyl)-16,17-diphenyl-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032190
16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166033205
16-tert-butyl-N-(16-tert-butyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-(2,6-dimethylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032245
16-phenyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032756
N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166033083
16-(4-tert-butylphenyl)-N-(4-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032395
17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032564
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032698
6-N,17-N-diphenyl-6-N,17-N-bis(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032069
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(2-methyl-5-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032918

Frequently Asked Questions

What is the IUPAC name of 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The IUPAC name of 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (CID 166033164) is 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.
What is the SMILES notation for 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The canonical SMILES for 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is Cc1cccc(C)c1N(c1cccc(C(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)ccc2cc1-3.
What is the InChIKey of 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The InChIKey is ICLFZGBGORSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N/c1-29(2)33-12-9-13-40(23-33)48(46-30(3)10-8-11-31(46)4)41-21-18-36-26-43-42-25-35-15-14-34(32-16-19-39(20-17-32)47(5,6)7)22-37(35)27-44(42)45(43)28-38(36)24-41/h8-29H,1-7H3.
What are the key properties of 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine has a molecular weight of 621.87 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is sourced from PubChem (CID 166033164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).