4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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

C45H29N5 — CID 168770618

IUPAC4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3ccc1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H29N5/c1-4-15-30(16-5-1)33-21-14-22-34(29-33)49-37-25-12-10-23-35(37)41-39(49)27-28-40-42(41)36-24-11-13-26-38(36)50(40)45-47-43(31-17-6-2-7-18-31)46-44(48-45)32-19-8-3-9-20-32/h1-29H/i10D,11D,23D,24D,25D,26D
InChIKeyNMRSKKVXDKYRFE-KMKSFWKXSA-N
MW645.80 g/mol
LogP11.07
Rot. Bonds5

About 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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

4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 (PubChem CID 168770618) has the molecular formula C45H29N5 and a molecular weight of 645.80 g/mol. Its IUPAC name is 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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.

Molecular Properties

Compound Name4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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
PubChem CID168770618
Molecular FormulaC45H29N5
Molecular Weight645.80 g/mol
Exact Mass645.28
IUPAC Name4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3ccc1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H29N5/c1-4-15-30(16-5-1)33-21-14-22-34(29-33)49-37-25-12-10-23-35(37)41-39(49)27-28-40-42(41)36-24-11-13-26-38(36)50(40)45-47-43(31-17-6-2-7-18-31)46-44(48-45)32-19-8-3-9-20-32/h1-29H/i10D,11D,23D,24D,25D,26D
InChIKeyNMRSKKVXDKYRFE-KMKSFWKXSA-N
XLogP11.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 with MolForge

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Related Compounds

1,2,3,4-tetradeuterio-5-(3-phenylphenyl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177275473
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-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 169037238
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-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 156554565
1,2,3,4-tetradeuterio-5-(4-phenylphenyl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177275403
11-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,4,8,10-tetradeuterio-5-phenylindolo[3,2-b]carbazole
CID 168769940
1,3,4,5,7,8,10-heptadeuterio-11-[3-(3-phenylphenyl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164847566
5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-14-phenyl-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 164847710
1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole
CID 170536816
1,3,4,5,6,8-hexadeuterio-9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]carbazole
CID 170536687
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-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 122598828
25-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-phenyl-26-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-phenyl-26-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163565557
1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170536689

Frequently Asked Questions

What is the IUPAC name of 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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?
The IUPAC name of 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 168770618) is 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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.
What is the SMILES notation for 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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?
The canonical SMILES for 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 is [2H]c1cc([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3ccc1n2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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?
The InChIKey is NMRSKKVXDKYRFE-KMKSFWKXSA-N. The full InChI is InChI=1S/C45H29N5/c1-4-15-30(16-5-1)33-21-14-22-34(29-33)49-37-25-12-10-23-35(37)41-39(49)27-28-40-42(41)36-24-11-13-26-38(36)50(40)45-47-43(31-17-6-2-7-18-31)46-44(48-45)32-19-8-3-9-20-32/h1-29H/i10D,11D,23D,24D,25D,26D.
What are the key properties of 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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?
4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 has a molecular weight of 645.80 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-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 is sourced from PubChem (CID 168770618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).