4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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

C42H28N2 — CID 171414455

IUPAC4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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
SMILES[2H]c1cccc(-c2ccc(-n3c4c([2H])c([2H])c([2H])cc4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cccc(-c7cccc([2H])c7)c6[2H])c5c([2H])c([2H])c43)cc2[2H])c1
InChIInChI=1S/C42H28N2/c1-3-12-29(13-4-1)31-22-24-33(25-23-31)43-37-20-9-7-18-35(37)41-39(43)26-27-40-42(41)36-19-8-10-21-38(36)44(40)34-17-11-16-32(28-34)30-14-5-2-6-15-30/h1-28H/i3D,5D,7D,8D,9D,10D,19D,20D,21D,22D,26D,27D,28D
InChIKeyAHYYXPDJBHUGOF-HRLJVQGESA-N
MW573.78 g/mol
LogP11.21
Rot. Bonds4

About 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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

4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 (PubChem CID 171414455) has the molecular formula C42H28N2 and a molecular weight of 573.78 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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.

Molecular Properties

Compound Name4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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
PubChem CID171414455
Molecular FormulaC42H28N2
Molecular Weight573.78 g/mol
Exact Mass573.31
IUPAC Name4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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
SMILES[2H]c1cccc(-c2ccc(-n3c4c([2H])c([2H])c([2H])cc4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cccc(-c7cccc([2H])c7)c6[2H])c5c([2H])c([2H])c43)cc2[2H])c1
InChIInChI=1S/C42H28N2/c1-3-12-29(13-4-1)31-22-24-33(25-23-31)43-37-20-9-7-18-35(37)41-39(43)26-27-40-42(41)36-19-8-10-21-38(36)44(40)34-17-11-16-32(28-34)30-14-5-2-6-15-30/h1-28H/i3D,5D,7D,8D,9D,10D,19D,20D,21D,22D,26D,27D,28D
InChIKeyAHYYXPDJBHUGOF-HRLJVQGESA-N
XLogP11.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 with MolForge

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Related Compounds

4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-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 176851608
4,5,6,7,11,12,16,17,18-nonadeuterio-14-[4-(4-deuteriophenyl)phenyl]-9-triphenylen-2-yl-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 170543966
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)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 171414543
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 164788730
4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 171414467
1,2,3,4,5,7,8-heptadeuterio-9-[1,2,3,5,6,7,8-heptadeuterio-9-(4-phenylphenyl)carbazol-4-yl]-6-(2,4,5,6,7,8-hexadeuterio-9-phenylcarbazol-3-yl)carbazole
CID 177269997
4-bromo-1,2,3,5,6,7,8-heptadeuterio-9-(4-phenylphenyl)carbazole
CID 177270012
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-[2,4,6-trideuterio-3,5-bis(2,3,4,5-tetradeuteriophenyl)phenyl]carbazole
CID 172513733
1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,3,5,6,7,8-heptadeuterio-9-[1,2,5,6,7,8-hexadeuterio-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]carbazol-4-yl]carbazole
CID 170659782
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-phenyl-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 172515231
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole
CID 177280538
1,3,4,5,8-pentadeuterio-6-[1,4,5,6,8-pentadeuterio-9-[2-deuterio-4-(2-deuteriophenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 169059391

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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?
The IUPAC name of 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 171414455) is 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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.
What is the SMILES notation for 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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?
The canonical SMILES for 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 is [2H]c1cccc(-c2ccc(-n3c4c([2H])c([2H])c([2H])cc4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cccc(-c7cccc([2H])c7)c6[2H])c5c([2H])c([2H])c43)cc2[2H])c1.
What is the InChIKey of 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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?
The InChIKey is AHYYXPDJBHUGOF-HRLJVQGESA-N. The full InChI is InChI=1S/C42H28N2/c1-3-12-29(13-4-1)31-22-24-33(25-23-31)43-37-20-9-7-18-35(37)41-39(43)26-27-40-42(41)36-19-8-10-21-38(36)44(40)34-17-11-16-32(28-34)30-14-5-2-6-15-30/h1-28H/i3D,5D,7D,8D,9D,10D,19D,20D,21D,22D,26D,27D,28D.
What are the key properties of 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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?
4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 has a molecular weight of 573.78 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,11,12,16,17,18-nonadeuterio-9-[2-deuterio-3-(3-deuteriophenyl)phenyl]-14-[3-deuterio-4-(3-deuteriophenyl)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 is sourced from PubChem (CID 171414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).