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;bis(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)

C72H58N14O2S2 — CID 159077704

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;bis(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;bis(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 159077704) has the molecular formula C72H58N14O2S2 and a molecular weight of 1215.49 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;bis(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 Name: 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;bis(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: 159077704
• Molecular Formula: C72H58N14O2S2
• Molecular Weight: 1215.49 g/mol
• Exact Mass: 1214.43
• IUPAC Name: 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;bis(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)
• SMILES: Cc1cc2ccc3ccc4cc(C)[nH]c4c3c2[nH]1.Cc1nc2c(ccc3ccc4[nH]c(C)nc4c32)[nH]1.Cc1nc2c(ccc3ccc4[nH]c(C)nc4c32)[nH]1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1
• InChI: InChI=1S/C16H14N2.2C14H12N4.C14H10N2O2.C14H10N2S2/c1-9-7-12-5-3-11-4-6-13-8-10(2)18-16(13)14(11)15(12)17-9;2*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;2*3-6H,1-2H3,(H,15,17)(H,16,18);2*3-6H,1-2H3
• InChIKey: KALODGDZQNKONY-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 224.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.49
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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;bis(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;bis(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 159077704) 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;bis(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;bis(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;bis(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(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;bis(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 KALODGDZQNKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.2C14H12N4.C14H10N2O2.C14H10N2S2/c1-9-7-12-5-3-11-4-6-13-8-10(2)18-16(13)14(11)15(12)17-9;2*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;2*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;bis(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;bis(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 1215.49 g/mol, XLogP of 19.25, 0 rotatable bonds, 6 hydrogen bond donors, and 12 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;bis(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 159077704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).