7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene

C31H18Cl2N2 — CID 154710038

IUPAC7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
SMILESClc1ccc2nc3c(c(-c4ccccc4)c2c1)Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1-3
InChIInChI=1S/C31H18Cl2N2/c32-20-12-14-26-22(15-20)28(18-7-3-1-4-8-18)24-17-27-30(31(24)35-26)29(19-9-5-2-6-10-19)23-16-21(33)11-13-25(23)34-27/h1-16H,17H2
InChIKeyPISVVXVMZZIBJS-UHFFFAOYSA-N
MW489.41 g/mol
LogP8.99
Rot. Bonds2

About 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene

7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene (PubChem CID 154710038) has the molecular formula C31H18Cl2N2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene.

Molecular Properties

Compound Name7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
PubChem CID154710038
Molecular FormulaC31H18Cl2N2
Molecular Weight489.41 g/mol
Exact Mass488.08
IUPAC Name7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
SMILESClc1ccc2nc3c(c(-c4ccccc4)c2c1)Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1-3
InChIInChI=1S/C31H18Cl2N2/c32-20-12-14-26-22(15-20)28(18-7-3-1-4-8-18)24-17-27-30(31(24)35-26)29(19-9-5-2-6-10-19)23-16-21(33)11-13-25(23)34-27/h1-16H,17H2
InChIKeyPISVVXVMZZIBJS-UHFFFAOYSA-N
XLogP8.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The IUPAC name of 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene (CID 154710038) is 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene.
What is the SMILES notation for 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The canonical SMILES for 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene is Clc1ccc2nc3c(c(-c4ccccc4)c2c1)Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1-3.
What is the InChIKey of 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
The InChIKey is PISVVXVMZZIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl2N2/c32-20-12-14-26-22(15-20)28(18-7-3-1-4-8-18)24-17-27-30(31(24)35-26)29(19-9-5-2-6-10-19)23-16-21(33)11-13-25(23)34-27/h1-16H,17H2.
What are the key properties of 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene?
7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene has a molecular weight of 489.41 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dichloro-10,21-diphenyl-3,14-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene is sourced from PubChem (CID 154710038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).