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

C56H47N — CID 166032245

IUPAC16-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
SMILESCc1cccc(C)c1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3)c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3
InChIInChI=1S/C56H47N/c1-32-10-9-11-33(2)54(32)57(44-18-14-36-26-48-50-28-38-20-42(55(3,4)5)16-12-34(38)24-46(50)52(48)30-40(36)22-44)45-19-15-37-27-49-51-29-39-21-43(56(6,7)8)17-13-35(39)25-47(51)53(49)31-41(37)23-45/h9-31H,1-8H3
InChIKeyCJHZKTIOPVMACS-UHFFFAOYSA-N
MW734.00 g/mol
LogP16.28
Rot. Bonds3

About 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

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 (PubChem CID 166032245) has the molecular formula C56H47N and a molecular weight of 734.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID166032245
Molecular FormulaC56H47N
Molecular Weight734.00 g/mol
Exact Mass733.37
IUPAC Name16-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
SMILESCc1cccc(C)c1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3)c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3
InChIInChI=1S/C56H47N/c1-32-10-9-11-33(2)54(32)57(44-18-14-36-26-48-50-28-38-20-42(55(3,4)5)16-12-34(38)24-46(50)52(48)30-40(36)22-44)45-19-15-37-27-49-51-29-39-21-43(56(6,7)8)17-13-35(39)25-47(51)53(49)31-41(37)23-45/h9-31H,1-8H3
InChIKeyCJHZKTIOPVMACS-UHFFFAOYSA-N
XLogP16.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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-(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
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
6-N,17-N-bis(5-tert-butyl-2-methylphenyl)-6-N,17-N-diphenylpentacyclo[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 166031792
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-(2,6-dimethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130289799
2,16-ditert-butyl-9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361939
N-(5-tert-butyl-2-methylphenyl)-17-phenyl-N-(3-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 166033300
N-(5-tert-butyl-2-methylphenyl)-N-(2-methyl-5-phenylphenyl)-16-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 166032400
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
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
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
9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-2,16-di(propan-2-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1N(c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3)c1ccc2cc3c(cc2c1)-c1cc2ccc(C(C)(C)C)cc2cc1-3.
What is the InChIKey of 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?
The InChIKey is CJHZKTIOPVMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N/c1-32-10-9-11-33(2)54(32)57(44-18-14-36-26-48-50-28-38-20-42(55(3,4)5)16-12-34(38)24-46(50)52(48)30-40(36)22-44)45-19-15-37-27-49-51-29-39-21-43(56(6,7)8)17-13-35(39)25-47(51)53(49)31-41(37)23-45/h9-31H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 734.00 g/mol, XLogP of 16.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166032245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).