5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene

C64H56N8O4 — CID 139190140

IUPAC5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
SMILESCOc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1.COc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1
InChIInChI=1S/2C32H28N4O2/c2*1-19-15-25(21-5-9-23(37-3)10-6-21)29-27(17-19)35-13-14-36-28-18-20(2)16-26(22-7-11-24(38-4)12-8-22)30(28)34-32(36)31(35)33-29/h2*5-12,15-18H,13-14H2,1-4H3
InChIKeyYMXWYFWLQISOAT-UHFFFAOYSA-N
MW1001.20 g/mol
LogP14.07
Rot. Bonds8

About 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene

5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene (PubChem CID 139190140) has the molecular formula C64H56N8O4 and a molecular weight of 1001.20 g/mol. Its IUPAC name is 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
PubChem CID139190140
Molecular FormulaC64H56N8O4
Molecular Weight1001.20 g/mol
Exact Mass1000.44
IUPAC Name5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
SMILESCOc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1.COc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1
InChIInChI=1S/2C32H28N4O2/c2*1-19-15-25(21-5-9-23(37-3)10-6-21)29-27(17-19)35-13-14-36-28-18-20(2)16-26(22-7-11-24(38-4)12-8-22)30(28)34-32(36)31(35)33-29/h2*5-12,15-18H,13-14H2,1-4H3
InChIKeyYMXWYFWLQISOAT-UHFFFAOYSA-N
XLogP14.07
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.20
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene?
The IUPAC name of 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene (CID 139190140) is 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene.
What is the SMILES notation for 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene?
The canonical SMILES for 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene is COc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1.COc1ccc(-c2cc(C)cc3c2nc2n3CCn3c-2nc2c(-c4ccc(OC)cc4)cc(C)cc23)cc1.
What is the InChIKey of 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene?
The InChIKey is YMXWYFWLQISOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H28N4O2/c2*1-19-15-25(21-5-9-23(37-3)10-6-21)29-27(17-19)35-13-14-36-28-18-20(2)16-26(22-7-11-24(38-4)12-8-22)30(28)34-32(36)31(35)33-29/h2*5-12,15-18H,13-14H2,1-4H3.
What are the key properties of 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene?
5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene has a molecular weight of 1001.20 g/mol, XLogP of 14.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene is sourced from PubChem (CID 139190140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).