10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C46H28N6O — CID 169287485

IUPAC10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)Oc1ccccc1N3c1ccccc1
InChIInChI=1S/C46H28N6O/c1-47-36-27-32(46-49-44(30-15-5-2-6-16-30)48-45(50-46)31-17-7-3-8-18-31)25-26-38(36)52-37-22-12-11-21-34(37)35-28-41-43(29-40(35)52)53-42-24-14-13-23-39(42)51(41)33-19-9-4-10-20-33/h2-29H
InChIKeyYPZKZHPGTBJDMC-UHFFFAOYSA-N
MW680.77 g/mol
LogP12.10
Rot. Bonds5

About 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 169287485) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID169287485
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)Oc1ccccc1N3c1ccccc1
InChIInChI=1S/C46H28N6O/c1-47-36-27-32(46-49-44(30-15-5-2-6-16-30)48-45(50-46)31-17-7-3-8-18-31)25-26-38(36)52-37-22-12-11-21-34(37)35-28-41-43(29-40(35)52)53-42-24-14-13-23-39(42)51(41)33-19-9-4-10-20-33/h2-29H
InChIKeyYPZKZHPGTBJDMC-UHFFFAOYSA-N
XLogP12.10
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

3-[3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]phenyl]-10-phenylphenoxazine
CID 134475859
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(9-phenylcarbazol-3-yl)-15,21-dioxa-1,11-diazaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),6,8,12,16,18,20(28),22,24,26-dodecaene
CID 134560001
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
CID 140903137
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-10-phenylacridin-2-yl]-10-phenylphenoxazine
CID 134579019
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-phenyl-14,21-dioxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 118441952
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenoxazin-10-ylphenoxazine
CID 163735703
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-10-(4-phenylphenyl)phenoxazine
CID 90335790
10-(4-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]phenoxazine
CID 134475798
3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;3-carbazol-9-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 159860855
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
2-(4-carbazol-9-ylphenyl)-3,10-diphenylimidazo[4,5-b]phenoxazine
CID 90201700
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole
CID 154603281

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 169287485) is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)Oc1ccccc1N3c1ccccc1.
What is the InChIKey of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is YPZKZHPGTBJDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-47-36-27-32(46-49-44(30-15-5-2-6-16-30)48-45(50-46)31-17-7-3-8-18-31)25-26-38(36)52-37-22-12-11-21-34(37)35-28-41-43(29-40(35)52)53-42-24-14-13-23-39(42)51(41)33-19-9-4-10-20-33/h2-29H.
What are the key properties of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 680.77 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanophenyl]-21-phenyl-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 169287485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).