10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene

C35H33N9 — CID 153090424

IUPAC10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene
SMILESc1ccc(-n2c3cccnc3c3c4ncccc4n(-c4cccc(N5C6=NC7CCCNC7N6C6NCCCC65)c4)c32)cc1
InChIInChI=1S/C35H33N9/c1-2-9-22(10-3-1)41-26-14-6-17-36-30(26)29-31-27(15-7-18-37-31)42(34(29)41)23-11-4-12-24(21-23)43-28-16-8-20-39-33(28)44-32-25(40-35(43)44)13-5-19-38-32/h1-4,6-7,9-12,14-15,17-18,21,25,28,32-33,38-39H,5,8,13,16,19-20H2
InChIKeyWRGZHTFTZHROIY-UHFFFAOYSA-N
MW579.71 g/mol
LogP5.17
Rot. Bonds3

About 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene

10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene (PubChem CID 153090424) has the molecular formula C35H33N9 and a molecular weight of 579.71 g/mol. Its IUPAC name is 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene.

Molecular Properties

Compound Name10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene
PubChem CID153090424
Molecular FormulaC35H33N9
Molecular Weight579.71 g/mol
Exact Mass579.29
IUPAC Name10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene
SMILESc1ccc(-n2c3cccnc3c3c4ncccc4n(-c4cccc(N5C6=NC7CCCNC7N6C6NCCCC65)c4)c32)cc1
InChIInChI=1S/C35H33N9/c1-2-9-22(10-3-1)41-26-14-6-17-36-30(26)29-31-27(15-7-18-37-31)42(34(29)41)23-11-4-12-24(21-23)43-28-16-8-20-39-33(28)44-32-25(40-35(43)44)13-5-19-38-32/h1-4,6-7,9-12,14-15,17-18,21,25,28,32-33,38-39H,5,8,13,16,19-20H2
InChIKeyWRGZHTFTZHROIY-UHFFFAOYSA-N
XLogP5.17
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene?
The IUPAC name of 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene (CID 153090424) is 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene.
What is the SMILES notation for 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene?
The canonical SMILES for 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene is c1ccc(-n2c3cccnc3c3c4ncccc4n(-c4cccc(N5C6=NC7CCCNC7N6C6NCCCC65)c4)c32)cc1.
What is the InChIKey of 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene?
The InChIKey is WRGZHTFTZHROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9/c1-2-9-22(10-3-1)41-26-14-6-17-36-30(26)29-31-27(15-7-18-37-31)42(34(29)41)23-11-4-12-24(21-23)43-28-16-8-20-39-33(28)44-32-25(40-35(43)44)13-5-19-38-32/h1-4,6-7,9-12,14-15,17-18,21,25,28,32-33,38-39H,5,8,13,16,19-20H2.
What are the key properties of 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene?
10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene has a molecular weight of 579.71 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(10-phenyl-3,8,10,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-8-yl)phenyl]-1,3,8,10,15-pentazatetracyclo[7.7.0.02,7.011,16]hexadec-8-ene is sourced from PubChem (CID 153090424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).