20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C45H27N7 — CID 140820509

IUPAC20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILES[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)n2)c1
InChIInChI=1S/C45H27N7/c1-46-32-17-10-15-30(27-32)43-48-42(29-13-4-2-5-14-29)49-44(50-43)31-16-11-20-34(28-31)52-41-35(36-22-12-26-47-45(36)52)24-25-39-40(41)37-21-8-9-23-38(37)51(39)33-18-6-3-7-19-33/h2-28H
InChIKeyMRVCQIZJPDEOSQ-UHFFFAOYSA-N
MW665.76 g/mol
LogP11.01
Rot. Bonds5

About 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 140820509) has the molecular formula C45H27N7 and a molecular weight of 665.76 g/mol. Its IUPAC name is 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
PubChem CID140820509
Molecular FormulaC45H27N7
Molecular Weight665.76 g/mol
Exact Mass665.23
IUPAC Name20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILES[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)n2)c1
InChIInChI=1S/C45H27N7/c1-46-32-17-10-15-30(27-32)43-48-42(29-13-4-2-5-14-29)49-44(50-43)31-16-11-20-34(28-31)52-41-35(36-22-12-26-47-45(36)52)24-25-39-40(41)37-21-8-9-23-38(37)51(39)33-18-6-3-7-19-33/h2-28H
InChIKeyMRVCQIZJPDEOSQ-UHFFFAOYSA-N
XLogP11.01
TPSA65.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(4-isocyanophenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592078
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169014428
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
9,20-bis(3-carbazol-9-ylphenyl)-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 123701995
12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole
CID 140820513
5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 166591978
20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 140820559
12-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;12-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 159270827
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[5-(3-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 153432206
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole;5-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole;5-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 161319412
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazol-5-yl]phenyl]indolo[3,2-c]carbazole
CID 88917516

Frequently Asked Questions

What is the IUPAC name of 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The IUPAC name of 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 140820509) is 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)n2)c1.
What is the InChIKey of 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The InChIKey is MRVCQIZJPDEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7/c1-46-32-17-10-15-30(27-32)43-48-42(29-13-4-2-5-14-29)49-44(50-43)31-16-11-20-34(28-31)52-41-35(36-22-12-26-47-45(36)52)24-25-39-40(41)37-21-8-9-23-38(37)51(39)33-18-6-3-7-19-33/h2-28H.
What are the key properties of 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene has a molecular weight of 665.76 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 140820509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).