12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C53H36N4 — CID 136934194

IUPAC12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)cc3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C53H36N4/c1-5-17-35(18-6-1)45-33-47-49(43-27-15-13-25-41(43)45)50-44-28-16-14-26-42(44)46(36-19-7-2-8-20-36)34-48(50)57(47)40-31-29-39(30-32-40)53-55-51(37-21-9-3-10-22-37)54-52(56-53)38-23-11-4-12-24-38/h1-34,53H,(H,54,55,56)
InChIKeyPVXXOOHIWZNFFT-UHFFFAOYSA-N
MW728.90 g/mol
LogP12.92
Rot. Bonds6

About 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 136934194) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID136934194
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)cc3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C53H36N4/c1-5-17-35(18-6-1)45-33-47-49(43-27-15-13-25-41(43)45)50-44-28-16-14-26-42(44)46(36-19-7-2-8-20-36)34-48(50)57(47)40-31-29-39(30-32-40)53-55-51(37-21-9-3-10-22-37)54-52(56-53)38-23-11-4-12-24-38/h1-34,53H,(H,54,55,56)
InChIKeyPVXXOOHIWZNFFT-UHFFFAOYSA-N
XLogP12.92
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
9-[5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)-2-phenylphenyl]-2-(1-phenylcarbazol-9-yl)carbazole
CID 170097253
9-[3-carbazol-9-yl-5-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137220453
12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032341
9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
CID 137213155
18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
CID 136952100
3-[9-[9-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137218561
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463
3-(9H-carbazol-3-yl)-9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137198394
6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 163797191
7-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-2-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214902
9-[16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)-11-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-6-yl]carbazole
CID 146664722

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 136934194) is 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(C2=NC(c3ccc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)cc3)NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is PVXXOOHIWZNFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-5-17-35(18-6-1)45-33-47-49(43-27-15-13-25-41(43)45)50-44-28-16-14-26-42(44)46(36-19-7-2-8-20-36)34-48(50)57(47)40-31-29-39(30-32-40)53-55-51(37-21-9-3-10-22-37)54-52(56-53)38-23-11-4-12-24-38/h1-34,53H,(H,54,55,56).
What are the key properties of 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 728.90 g/mol, XLogP of 12.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 136934194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).