N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine

C53H36N6 — CID 144705717

IUPACN-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine
SMILESC=Nc1ccccc1N1Cc2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3cc21
InChIInChI=1S/C53H36N6/c1-54-46-21-11-13-23-48(46)58-34-40-18-8-9-19-42(40)44-32-45-43-20-10-12-22-47(43)59(50(45)33-49(44)58)41-30-28-36(29-31-41)35-24-26-39(27-25-35)53-56-51(37-14-4-2-5-15-37)55-52(57-53)38-16-6-3-7-17-38/h2-33H,1,34H2
InChIKeyYXJPTBVHSZUXHN-UHFFFAOYSA-N
MW756.91 g/mol
LogP13.29
Rot. Bonds7

About N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine

N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine (PubChem CID 144705717) has the molecular formula C53H36N6 and a molecular weight of 756.91 g/mol. Its IUPAC name is N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine.

Molecular Properties

Compound NameN-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine
PubChem CID144705717
Molecular FormulaC53H36N6
Molecular Weight756.91 g/mol
Exact Mass756.30
IUPAC NameN-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine
SMILESC=Nc1ccccc1N1Cc2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3cc21
InChIInChI=1S/C53H36N6/c1-54-46-21-11-13-23-48(46)58-34-40-18-8-9-19-42(40)44-32-45-43-20-10-12-22-47(43)59(50(45)33-49(44)58)41-30-28-36(29-31-41)35-24-26-39(27-25-35)53-56-51(37-14-4-2-5-15-37)55-52(57-53)38-16-6-3-7-17-38/h2-33H,1,34H2
InChIKeyYXJPTBVHSZUXHN-UHFFFAOYSA-N
XLogP13.29
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine with MolForge

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Related Compounds

N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine
CID 144705585
N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine
CID 144705628
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 139481204
9-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 122425259
9-[4-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 59779621
9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4-phenylphenyl)carbazole
CID 142377805
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 70934602
3-carbazol-9-yl-9-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 90211361
2-carbazol-9-yl-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164807814
22-[4-[4,6-bis[4-(5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 88949847
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 169037504
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[4-(2-phenylcarbazol-9-yl)phenyl]carbazole
CID 88878713

Frequently Asked Questions

What is the IUPAC name of N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine?
The IUPAC name of N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine (CID 144705717) is N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine.
What is the SMILES notation for N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine?
The canonical SMILES for N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine is C=Nc1ccccc1N1Cc2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3cc21.
What is the InChIKey of N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine?
The InChIKey is YXJPTBVHSZUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6/c1-54-46-21-11-13-23-48(46)58-34-40-18-8-9-19-42(40)44-32-45-43-20-10-12-22-47(43)59(50(45)33-49(44)58)41-30-28-36(29-31-41)35-24-26-39(27-25-35)53-56-51(37-14-4-2-5-15-37)55-52(57-53)38-16-6-3-7-17-38/h2-33H,1,34H2.
What are the key properties of N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine?
N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine has a molecular weight of 756.91 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine is sourced from PubChem (CID 144705717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).