6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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

C58H48F2N4S2 — CID 118135774

IUPAC6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccc(F)cc2)c2sc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2n4-c2ccc(F)cc2)cc1
InChIInChI=1S/C58H48F2N4S2/c1-57(2,3)37-17-25-43(26-18-37)61(41-13-9-7-10-14-41)53-35-51-55(65-53)47-33-50-48(34-49(47)63(51)45-29-21-39(59)22-30-45)56-52(64(50)46-31-23-40(60)24-32-46)36-54(66-56)62(42-15-11-8-12-16-42)44-27-19-38(20-28-44)58(4,5)6/h7-36H,1-6H3
InChIKeyFLHQXLQPDQVCKO-UHFFFAOYSA-N
MW903.18 g/mol
LogP17.82
Rot. Bonds8

About 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 118135774) has the molecular formula C58H48F2N4S2 and a molecular weight of 903.18 g/mol. Its IUPAC name is 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 CID118135774
Molecular FormulaC58H48F2N4S2
Molecular Weight903.18 g/mol
Exact Mass902.33
IUPAC Name6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccc(F)cc2)c2sc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2n4-c2ccc(F)cc2)cc1
InChIInChI=1S/C58H48F2N4S2/c1-57(2,3)37-17-25-43(26-18-37)61(41-13-9-7-10-14-41)53-35-51-55(65-53)47-33-50-48(34-49(47)63(51)45-29-21-39(59)22-30-45)56-52(64(50)46-31-23-40(60)24-32-46)36-54(66-56)62(42-15-11-8-12-16-42)44-27-19-38(20-28-44)58(4,5)6/h7-36H,1-6H3
InChIKeyFLHQXLQPDQVCKO-UHFFFAOYSA-N
XLogP17.82
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.18
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 118135774) is 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccc(F)cc2)c2sc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2n4-c2ccc(F)cc2)cc1.
What is the InChIKey of 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 FLHQXLQPDQVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F2N4S2/c1-57(2,3)37-17-25-43(26-18-37)61(41-13-9-7-10-14-41)53-35-51-55(65-53)47-33-50-48(34-49(47)63(51)45-29-21-39(59)22-30-45)56-52(64(50)46-31-23-40(60)24-32-46)36-54(66-56)62(42-15-11-8-12-16-42)44-27-19-38(20-28-44)58(4,5)6/h7-36H,1-6H3.
What are the key properties of 6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 903.18 g/mol, XLogP of 17.82, 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(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-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 118135774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).