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

C57H49N — CID 166032942

IUPACN-(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
SMILESCc1ccc(C(C)(C)C)cc1N(c1cccc(C(C)(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c2cc1-3
InChIInChI=1S/C57H49N/c1-36-25-27-42(57(5,6)7)33-53(36)58(43-22-16-21-41(32-43)56(2,3)4)44-28-26-39-30-47-48(31-40(39)29-44)50-35-52-51(34-49(47)50)54(37-17-10-8-11-18-37)45-23-14-15-24-46(45)55(52)38-19-12-9-13-20-38/h8-35H,1-7H3
InChIKeyGGXMXVGPDIWPFS-UHFFFAOYSA-N
MW748.03 g/mol
LogP16.50
Rot. Bonds5

About 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

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 (PubChem CID 166032942) has the molecular formula C57H49N and a molecular weight of 748.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166032942
Molecular FormulaC57H49N
Molecular Weight748.03 g/mol
Exact Mass747.39
IUPAC NameN-(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
SMILESCc1ccc(C(C)(C)C)cc1N(c1cccc(C(C)(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c2cc1-3
InChIInChI=1S/C57H49N/c1-36-25-27-42(57(5,6)7)33-53(36)58(43-22-16-21-41(32-43)56(2,3)4)44-28-26-39-30-47-48(31-40(39)29-44)50-35-52-51(34-49(47)50)54(37-17-10-8-11-18-37)45-23-14-15-24-46(45)55(52)38-19-12-9-13-20-38/h8-35H,1-7H3
InChIKeyGGXMXVGPDIWPFS-UHFFFAOYSA-N
XLogP16.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.03
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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-methyl-5-propan-2-ylphenyl)-4,11-diphenyl-N-(3-phenylphenyl)hexacyclo[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 166033332
N,N,4,11-tetraphenylhexacyclo[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 166032864
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
N-[16,17-bis(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaenyl]-N-(5-tert-butyl-2-methylphenyl)dibenzofuran-4-amine
CID 166032355
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
6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine
CID 166031810
16-(4-tert-butylphenyl)-N-naphthalen-1-yl-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 166032492
N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[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 166032242
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)(C)C)cc1N(c1cccc(C(C)(C)C)c1)c1ccc2cc3c(cc2c1)-c1cc2c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c2cc1-3.
What is the InChIKey of 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?
The InChIKey is GGXMXVGPDIWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N/c1-36-25-27-42(57(5,6)7)33-53(36)58(43-22-16-21-41(32-43)56(2,3)4)44-28-26-39-30-47-48(31-40(39)29-44)50-35-52-51(34-49(47)50)54(37-17-10-8-11-18-37)45-23-14-15-24-46(45)55(52)38-19-12-9-13-20-38/h8-35H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 748.03 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166032942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).