18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

C23H12BrNO2 — CID 177085960

IUPAC18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc3c([2H])c([2H])c4oc5c([2H])c([2H])c6c([2H])c([2H])c(Br)c([2H])c6c5c4c3o2)c([2H])c1[2H]
InChIInChI=1S/C23H12BrNO2/c24-15-8-6-13-7-10-18-20(16(13)12-15)21-19(26-18)11-9-17-22(21)27-23(25-17)14-4-2-1-3-5-14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyJWXGZZVIUPDTEH-AQZSQYOVSA-N
MW426.33 g/mol
LogP7.31
Rot. Bonds1

About 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (PubChem CID 177085960) has the molecular formula C23H12BrNO2 and a molecular weight of 426.33 g/mol. Its IUPAC name is 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
PubChem CID177085960
Molecular FormulaC23H12BrNO2
Molecular Weight426.33 g/mol
Exact Mass425.08
IUPAC Name18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc3c([2H])c([2H])c4oc5c([2H])c([2H])c6c([2H])c([2H])c(Br)c([2H])c6c5c4c3o2)c([2H])c1[2H]
InChIInChI=1S/C23H12BrNO2/c24-15-8-6-13-7-10-18-20(16(13)12-15)21-19(26-18)11-9-17-22(21)27-23(25-17)14-4-2-1-3-5-14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyJWXGZZVIUPDTEH-AQZSQYOVSA-N
XLogP7.31
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene with MolForge

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Related Compounds

4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177119527
2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 170941936
4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 160866129
2,3,4,5,7,8,9-heptadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[2,3-g][1]benzofuran
CID 176745698
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688279
1,2,3,4,5,6,8,9,10-nonadeuterio-11-[1,3,4,5,6,7-hexadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830774
2-bromo-1,3,4,5,6,7,8-heptadeuterionaphthalene
CID 89310078
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473779
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 166587468
2-(4-bromo-2,3,5,6-tetradeuteriophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926644
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 166587579
N-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-(1,5,6,11-tetradeuterionaphtho[2,1-b][1]benzofuran-2-yl)naphthalen-2-amine
CID 170941942

Frequently Asked Questions

What is the IUPAC name of 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The IUPAC name of 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (CID 177085960) is 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.
What is the SMILES notation for 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The canonical SMILES for 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2nc3c([2H])c([2H])c4oc5c([2H])c([2H])c6c([2H])c([2H])c(Br)c([2H])c6c5c4c3o2)c([2H])c1[2H].
What is the InChIKey of 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The InChIKey is JWXGZZVIUPDTEH-AQZSQYOVSA-N. The full InChI is InChI=1S/C23H12BrNO2/c24-15-8-6-13-7-10-18-20(16(13)12-15)21-19(26-18)11-9-17-22(21)27-23(25-17)14-4-2-1-3-5-14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene has a molecular weight of 426.33 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-8,9,13,14,16,17,19-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177085960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).