7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

C23H15ClN6 — CID 5279609

IUPAC7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESClC1c2nnc(-c3ccccc3)n2-c2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C23H15ClN6/c24-19-22-27-25-20(15-9-3-1-4-10-15)29(22)17-13-7-8-14-18(17)30-21(26-28-23(19)30)16-11-5-2-6-12-16/h1-14,19H
InChIKeyYMUKUPGQSUPFEP-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.82
Rot. Bonds2

About 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (PubChem CID 5279609) has the molecular formula C23H15ClN6 and a molecular weight of 410.87 g/mol. Its IUPAC name is 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.

Molecular Properties

Compound Name7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
PubChem CID5279609
Molecular FormulaC23H15ClN6
Molecular Weight410.87 g/mol
Exact Mass410.10
IUPAC Name7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESClC1c2nnc(-c3ccccc3)n2-c2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C23H15ClN6/c24-19-22-27-25-20(15-9-3-1-4-10-15)29(22)17-13-7-8-14-18(17)30-21(26-28-23(19)30)16-11-5-2-6-12-16/h1-14,19H
InChIKeyYMUKUPGQSUPFEP-UHFFFAOYSA-N
XLogP4.82
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene with MolForge

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Related Compounds

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4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-4-methyl-1-phenyl-
CID 3041413
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1-phenyl-
CID 3041416
3-Phenyl-2,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
CID 136163750
N,N-dimethyl-4-(2,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)aniline
CID 136163877
4-(2,4,5,13-Tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)aniline
CID 136163884
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-methyl-1-piperazinyl)-1-phenyl-
CID 3071566
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, 1-phenyl-N,N,4-trimethyl-
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4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,1-diphenyl-N-ethyl-
CID 3076966
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,N-dimethyl-1-phenyl-
CID 3076969
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,N-diethyl-1-phenyl-
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The IUPAC name of 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (CID 5279609) is 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.
What is the SMILES notation for 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The canonical SMILES for 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is ClC1c2nnc(-c3ccccc3)n2-c2ccccc2-n2c(-c3ccccc3)nnc21.
What is the InChIKey of 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The InChIKey is YMUKUPGQSUPFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6/c24-19-22-27-25-20(15-9-3-1-4-10-15)29(22)17-13-7-8-14-18(17)30-21(26-28-23(19)30)16-11-5-2-6-12-16/h1-14,19H.
What are the key properties of 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene has a molecular weight of 410.87 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is sourced from PubChem (CID 5279609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).