6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

C48H32N6S2 — CID 118135763

IUPAC6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccn2)c2sc(N(c3ccccc3)c3ccccc3)cc2n4-c2ccccn2)cc1
InChIInChI=1S/C48H32N6S2/c1-5-17-33(18-6-1)51(34-19-7-2-8-20-34)45-31-41-47(55-45)37-29-40-38(30-39(37)53(41)43-25-13-15-27-49-43)48-42(54(40)44-26-14-16-28-50-44)32-46(56-48)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-32H
InChIKeyJCAIZWXEULXITH-UHFFFAOYSA-N
MW756.96 g/mol
LogP13.73
Rot. Bonds8

About 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135763) has the molecular formula C48H32N6S2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.

Molecular Properties

Compound Name6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
PubChem CID118135763
Molecular FormulaC48H32N6S2
Molecular Weight756.96 g/mol
Exact Mass756.21
IUPAC Name6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccn2)c2sc(N(c3ccccc3)c3ccccc3)cc2n4-c2ccccn2)cc1
InChIInChI=1S/C48H32N6S2/c1-5-17-33(18-6-1)51(34-19-7-2-8-20-34)45-31-41-47(55-45)37-29-40-38(30-39(37)53(41)43-25-13-15-27-49-43)48-42(54(40)44-26-14-16-28-50-44)32-46(56-48)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-32H
InChIKeyJCAIZWXEULXITH-UHFFFAOYSA-N
XLogP13.73
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135763) is 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccn2)c2sc(N(c3ccccc3)c3ccccc3)cc2n4-c2ccccn2)cc1.
What is the InChIKey of 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is JCAIZWXEULXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6S2/c1-5-17-33(18-6-1)51(34-19-7-2-8-20-34)45-31-41-47(55-45)37-29-40-38(30-39(37)53(41)43-25-13-15-27-49-43)48-42(54(40)44-26-14-16-28-50-44)32-46(56-48)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-32H.
What are the key properties of 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 756.96 g/mol, XLogP of 13.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,15-N,15-N-tetraphenyl-9,18-dipyridin-2-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).