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

C54H50N2 — CID 166031792

IUPAC6-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
SMILESCc1ccc(C(C)(C)C)cc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(N(c4ccccc4)c4cc(C(C)(C)C)ccc4C)ccc2cc1-3
InChIInChI=1S/C54H50N2/c1-35-19-23-41(53(3,4)5)33-51(35)55(43-15-11-9-12-16-43)45-25-21-37-29-47-48-30-38-22-26-46(28-40(38)32-50(48)49(47)31-39(37)27-45)56(44-17-13-10-14-18-44)52-34-42(54(6,7)8)24-20-36(52)2/h9-34H,1-8H3
InChIKeyAAXAMZMZJQRHAQ-UHFFFAOYSA-N
MW727.01 g/mol
LogP15.79
Rot. Bonds6

About 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

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 (PubChem CID 166031792) has the molecular formula C54H50N2 and a molecular weight of 727.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID166031792
Molecular FormulaC54H50N2
Molecular Weight727.01 g/mol
Exact Mass726.40
IUPAC Name6-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
SMILESCc1ccc(C(C)(C)C)cc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(N(c4ccccc4)c4cc(C(C)(C)C)ccc4C)ccc2cc1-3
InChIInChI=1S/C54H50N2/c1-35-19-23-41(53(3,4)5)33-51(35)55(43-15-11-9-12-16-43)45-25-21-37-29-47-48-30-38-22-26-46(28-40(38)32-50(48)49(47)31-39(37)27-45)56(44-17-13-10-14-18-44)52-34-42(54(6,7)8)24-20-36(52)2/h9-34H,1-8H3
InChIKeyAAXAMZMZJQRHAQ-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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-(5-tert-butyl-2-methylphenyl)-N-(3-tert-butylphenyl)-4,11-diphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
CID 166032942
16-N-(2,5-dimethylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033163
6-N,17-N-bis(2-methyl-5-phenylphenyl)-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 166032778
16-N-(2-methyl-5-phenylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033581
17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-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 166032158
16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-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 166032537
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
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
N,N-bis(5-tert-butyl-2-methylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)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 166031875
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)(C)C)cc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(N(c4ccccc4)c4cc(C(C)(C)C)ccc4C)ccc2cc1-3.
What is the InChIKey of 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?
The InChIKey is AAXAMZMZJQRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2/c1-35-19-23-41(53(3,4)5)33-51(35)55(43-15-11-9-12-16-43)45-25-21-37-29-47-48-30-38-22-26-46(28-40(38)32-50(48)49(47)31-39(37)27-45)56(44-17-13-10-14-18-44)52-34-42(54(6,7)8)24-20-36(52)2/h9-34H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 727.01 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166031792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).