10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine

C64H69N3 — CID 136668980

IUPAC10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
SMILESCN=C1NCc2c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc23)CN1
InChIInChI=1S/C64H69N3/c1-61(2,3)48-30-46(31-49(36-48)62(4,5)6)40-22-26-42(27-23-40)54-34-44-18-14-16-20-52(44)58-56(54)38-66-60(65-13)67-39-57-55(35-45-19-15-17-21-53(45)59(57)58)43-28-24-41(25-29-43)47-32-50(63(7,8)9)37-51(33-47)64(10,11)12/h14-37H,38-39H2,1-13H3,(H2,65,66,67)
InChIKeyWKRGLPSRTWYDLS-UHFFFAOYSA-N
MW880.28 g/mol
LogP16.70
Rot. Bonds4

About 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine

10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine (PubChem CID 136668980) has the molecular formula C64H69N3 and a molecular weight of 880.28 g/mol. Its IUPAC name is 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine.

Molecular Properties

Compound Name10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
PubChem CID136668980
Molecular FormulaC64H69N3
Molecular Weight880.28 g/mol
Exact Mass879.55
IUPAC Name10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
SMILESCN=C1NCc2c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc23)CN1
InChIInChI=1S/C64H69N3/c1-61(2,3)48-30-46(31-49(36-48)62(4,5)6)40-22-26-42(27-23-40)54-34-44-18-14-16-20-52(44)58-56(54)38-66-60(65-13)67-39-57-55(35-45-19-15-17-21-53(45)59(57)58)43-28-24-41(25-29-43)47-32-50(63(7,8)9)37-51(33-47)64(10,11)12/h14-37H,38-39H2,1-13H3,(H2,65,66,67)
InChIKeyWKRGLPSRTWYDLS-UHFFFAOYSA-N
XLogP16.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.28
LogP ≤ 516.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine with MolForge

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Related Compounds

10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413892
10,18-bis(4-tert-butylphenyl)-N-[(1S)-1-naphthalen-1-ylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413895
10',16'-bis[4-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 102345239
N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 11343306
10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
CID 88960290
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)naphthalen-1-yl]naphthalene
CID 175769843
CID 88940634
CID 88940634
1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
CID 177454331
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 46897887
13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121

Frequently Asked Questions

What is the IUPAC name of 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine?
The IUPAC name of 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine (CID 136668980) is 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine.
What is the SMILES notation for 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine?
The canonical SMILES for 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine is CN=C1NCc2c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc3ccccc23)CN1.
What is the InChIKey of 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine?
The InChIKey is WKRGLPSRTWYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69N3/c1-61(2,3)48-30-46(31-49(36-48)62(4,5)6)40-22-26-42(27-23-40)54-34-44-18-14-16-20-52(44)58-56(54)38-66-60(65-13)67-39-57-55(35-45-19-15-17-21-53(45)59(57)58)43-28-24-41(25-29-43)47-32-50(63(7,8)9)37-51(33-47)64(10,11)12/h14-37H,38-39H2,1-13H3,(H2,65,66,67).
What are the key properties of 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine?
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine has a molecular weight of 880.28 g/mol, XLogP of 16.70, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine is sourced from PubChem (CID 136668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).