5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C21H15Cl2N — CID 171084620

IUPAC5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC1(C)c2cc(Cl)ccc2-n2c3ccc(Cl)cc3c3cccc1c32
InChIInChI=1S/C21H15Cl2N/c1-21(2)16-5-3-4-14-15-10-12(22)6-8-18(15)24(20(14)16)19-9-7-13(23)11-17(19)21/h3-11H,1-2H3
InChIKeyJIJUFIVXTINTLE-UHFFFAOYSA-N
MW352.26 g/mol
LogP6.73
Rot. Bonds

About 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 171084620) has the molecular formula C21H15Cl2N and a molecular weight of 352.26 g/mol. Its IUPAC name is 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID171084620
Molecular FormulaC21H15Cl2N
Molecular Weight352.26 g/mol
Exact Mass351.06
IUPAC Name5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC1(C)c2cc(Cl)ccc2-n2c3ccc(Cl)cc3c3cccc1c32
InChIInChI=1S/C21H15Cl2N/c1-21(2)16-5-3-4-14-15-10-12(22)6-8-18(15)24(20(14)16)19-9-7-13(23)11-17(19)21/h3-11H,1-2H3
InChIKeyJIJUFIVXTINTLE-UHFFFAOYSA-N
XLogP6.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
13,13-dimethyl-N,N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 67325570
(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)boronic acid;5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;molecular hydrogen
CID 159147411
5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 144808835
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70892951
(6-chloro-9-phenylcarbazol-1-yl)boronic acid
CID 166049001

Frequently Asked Questions

What is the IUPAC name of 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 171084620) is 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is CC1(C)c2cc(Cl)ccc2-n2c3ccc(Cl)cc3c3cccc1c32.
What is the InChIKey of 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is JIJUFIVXTINTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N/c1-21(2)16-5-3-4-14-15-10-12(22)6-8-18(15)24(20(14)16)19-9-7-13(23)11-17(19)21/h3-11H,1-2H3.
What are the key properties of 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 352.26 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 171084620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).