6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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

C50H30F4N4S2 — CID 118135740

IUPAC6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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
SMILESFc1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccccc3)c3ccc(F)cc3F)cc2n4-c2ccccc2)c(F)c1
InChIInChI=1S/C50H30F4N4S2/c51-31-21-23-41(39(53)25-31)57(35-17-9-3-10-18-35)47-29-45-49(59-47)37-28-44-38(27-43(37)55(45)33-13-5-1-6-14-33)50-46(56(44)34-15-7-2-8-16-34)30-48(60-50)58(36-19-11-4-12-20-36)42-24-22-32(52)26-40(42)54/h1-30H
InChIKeyHYSYWJYNBUNJAC-UHFFFAOYSA-N
MW826.94 g/mol
LogP15.50
Rot. Bonds8

About 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 118135740) has the molecular formula C50H30F4N4S2 and a molecular weight of 826.94 g/mol. Its IUPAC name is 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 CID118135740
Molecular FormulaC50H30F4N4S2
Molecular Weight826.94 g/mol
Exact Mass826.18
IUPAC Name6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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
SMILESFc1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccccc3)c3ccc(F)cc3F)cc2n4-c2ccccc2)c(F)c1
InChIInChI=1S/C50H30F4N4S2/c51-31-21-23-41(39(53)25-31)57(35-17-9-3-10-18-35)47-29-45-49(59-47)37-28-44-38(27-43(37)55(45)33-13-5-1-6-14-33)50-46(56(44)34-15-7-2-8-16-34)30-48(60-50)58(36-19-11-4-12-20-36)42-24-22-32(52)26-40(42)54/h1-30H
InChIKeyHYSYWJYNBUNJAC-UHFFFAOYSA-N
XLogP15.50
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 118135740) is 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 Fc1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccccc3)c3ccc(F)cc3F)cc2n4-c2ccccc2)c(F)c1.
What is the InChIKey of 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 HYSYWJYNBUNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F4N4S2/c51-31-21-23-41(39(53)25-31)57(35-17-9-3-10-18-35)47-29-45-49(59-47)37-28-44-38(27-43(37)55(45)33-13-5-1-6-14-33)50-46(56(44)34-15-7-2-8-16-34)30-48(60-50)58(36-19-11-4-12-20-36)42-24-22-32(52)26-40(42)54/h1-30H.
What are the key properties of 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 826.94 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,15-N-bis(2,4-difluorophenyl)-6-N,15-N,9,18-tetraphenyl-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 118135740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).