9,14-bis[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

C42H28N2 — CID 164847689

IUPAC9,14-bis[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6[2H])c5ccc43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C42H28N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyLBGUUYJEUJKPIU-BYNYWPJKSA-N
MW578.81 g/mol
LogP11.21
Rot. Bonds4

About 9,14-bis[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

9,14-bis[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 (PubChem CID 164847689) has the molecular formula C42H28N2 and a molecular weight of 578.81 g/mol. Its IUPAC name is 9,14-bis[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.

Molecular Properties

Compound Name9,14-bis[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
PubChem CID164847689
Molecular FormulaC42H28N2
Molecular Weight578.81 g/mol
Exact Mass578.34
IUPAC Name9,14-bis[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6[2H])c5ccc43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C42H28N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyLBGUUYJEUJKPIU-BYNYWPJKSA-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 ≤ 500578.81
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,14-bis[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[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 171422161
9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 168748887
5-[2-[1,2,3,5,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-4-yl]phenyl]-12-(2-phenylphenyl)indolo[3,2-c]carbazole
CID 176831265
1-(2-carbazol-9-ylcarbazol-9-yl)-9-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
CID 170660138
9-(2,3,4,5,6-pentadeuteriophenyl)-3-(4-phenylcarbazol-9-yl)carbazole
CID 171458755
5-(2,3,4,5,6-pentadeuteriophenyl)-12H-indolo[3,2-c]carbazole
CID 142619140
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
12-(2-phenylphenyl)-5-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]indolo[3,2-c]carbazole
CID 172515275
5,6-dideuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-11-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]indolo[2,3-a]carbazole
CID 171752177
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517489
3-carbazol-9-yl-1,2,4,5,6,7,8-heptadeuterio-9-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 170517466
1,2,3,4-tetradeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517488

Frequently Asked Questions

What is the IUPAC name of 9,14-bis[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?
The IUPAC name of 9,14-bis[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 164847689) is 9,14-bis[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.
What is the SMILES notation for 9,14-bis[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?
The canonical SMILES for 9,14-bis[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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6[2H])c5ccc43)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 9,14-bis[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?
The InChIKey is LBGUUYJEUJKPIU-BYNYWPJKSA-N. The full InChI is InChI=1S/C42H28N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D.
What are the key properties of 9,14-bis[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?
9,14-bis[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 has a molecular weight of 578.81 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 9,14-bis[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 is sourced from PubChem (CID 164847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).