4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene

C58H46N10O2S2 — CID 161049616

IUPAC4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene
SMILESCc1cc2ccc3ccc4cc(C)[nH]c4c3c2[nH]1.Cc1nc2c(ccc3ccc4[nH]c(C)nc4c32)[nH]1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1
InChIInChI=1S/C16H14N2.C14H12N4.C14H10N2O2.C14H10N2S2/c1-9-7-12-5-3-11-4-6-13-8-10(2)18-16(13)14(11)15(12)17-9;1-7-15-10-5-3-9-4-6-11-14(18-8(2)16-11)12(9)13(10)17-7;2*1-7-15-13-10(17-7)5-3-9-4-6-11-14(12(9)13)16-8(2)18-11/h3-8,17-18H,1-2H3;3-6H,1-2H3,(H,15,17)(H,16,18);2*3-6H,1-2H3
InChIKeyUBYNVYXFLNPJDY-UHFFFAOYSA-N
MW979.21 g/mol
LogP16.04
Rot. Bonds

About 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene

4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene (PubChem CID 161049616) has the molecular formula C58H46N10O2S2 and a molecular weight of 979.21 g/mol. Its IUPAC name is 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene.

Molecular Properties

Compound Name4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene
PubChem CID161049616
Molecular FormulaC58H46N10O2S2
Molecular Weight979.21 g/mol
Exact Mass978.32
IUPAC Name4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene
SMILESCc1cc2ccc3ccc4cc(C)[nH]c4c3c2[nH]1.Cc1nc2c(ccc3ccc4[nH]c(C)nc4c32)[nH]1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1
InChIInChI=1S/C16H14N2.C14H12N4.C14H10N2O2.C14H10N2S2/c1-9-7-12-5-3-11-4-6-13-8-10(2)18-16(13)14(11)15(12)17-9;1-7-15-10-5-3-9-4-6-11-14(18-8(2)16-11)12(9)13(10)17-7;2*1-7-15-13-10(17-7)5-3-9-4-6-11-14(12(9)13)16-8(2)18-11/h3-8,17-18H,1-2H3;3-6H,1-2H3,(H,15,17)(H,16,18);2*3-6H,1-2H3
InChIKeyUBYNVYXFLNPJDY-UHFFFAOYSA-N
XLogP16.04
TPSA166.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.21
LogP ≤ 516.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene with MolForge

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Related Compounds

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CID 130381975
CID 130381975
CID 140981320
CID 140981320
CID 140991667
CID 140991667
CID 141026524
CID 141026524
CID 141036240
CID 141036240
CID 141050981
CID 141050981
CID 141085177
CID 141085177
CID 141091614
CID 141091614

Frequently Asked Questions

What is the IUPAC name of 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene?
The IUPAC name of 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene (CID 161049616) is 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene.
What is the SMILES notation for 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene?
The canonical SMILES for 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene is Cc1cc2ccc3ccc4cc(C)[nH]c4c3c2[nH]1.Cc1nc2c(ccc3ccc4[nH]c(C)nc4c32)[nH]1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1.
What is the InChIKey of 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene?
The InChIKey is UBYNVYXFLNPJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.C14H12N4.C14H10N2O2.C14H10N2S2/c1-9-7-12-5-3-11-4-6-13-8-10(2)18-16(13)14(11)15(12)17-9;1-7-15-10-5-3-9-4-6-11-14(18-8(2)16-11)12(9)13(10)17-7;2*1-7-15-13-10(17-7)5-3-9-4-6-11-14(12(9)13)16-8(2)18-11/h3-8,17-18H,1-2H3;3-6H,1-2H3,(H,15,17)(H,16,18);2*3-6H,1-2H3.
What are the key properties of 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene?
4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene has a molecular weight of 979.21 g/mol, XLogP of 16.04, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dimethyl-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene;4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,13,15-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene is sourced from PubChem (CID 161049616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).