9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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

C50H24F10N4S2 — CID 118135768

IUPAC9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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
SMILESFc1c(F)c(F)c(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5c(F)c(F)c(F)c(F)c5F)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c(F)c1F
InChIInChI=1S/C50H24F10N4S2/c51-37-39(53)43(57)47(44(58)40(37)54)63-31-22-30-32(21-29(31)49-33(63)23-35(65-49)61(25-13-5-1-6-14-25)26-15-7-2-8-16-26)64(48-45(59)41(55)38(52)42(56)46(48)60)34-24-36(66-50(30)34)62(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
InChIKeyTYNOMJKHJBQYOI-UHFFFAOYSA-N
MW934.88 g/mol
LogP16.33
Rot. Bonds8

About 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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

9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 118135768) has the molecular formula C50H24F10N4S2 and a molecular weight of 934.88 g/mol. Its IUPAC name is 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 Name9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 CID118135768
Molecular FormulaC50H24F10N4S2
Molecular Weight934.88 g/mol
Exact Mass934.13
IUPAC Name9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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
SMILESFc1c(F)c(F)c(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5c(F)c(F)c(F)c(F)c5F)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c(F)c1F
InChIInChI=1S/C50H24F10N4S2/c51-37-39(53)43(57)47(44(58)40(37)54)63-31-22-30-32(21-29(31)49-33(63)23-35(65-49)61(25-13-5-1-6-14-25)26-15-7-2-8-16-26)64(48-45(59)41(55)38(52)42(56)46(48)60)34-24-36(66-50(30)34)62(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
InChIKeyTYNOMJKHJBQYOI-UHFFFAOYSA-N
XLogP16.33
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.88
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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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Related Compounds

9,18-bis(3,5-dimethylphenyl)-6-N,6-N,15-N,15-N-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 118135762
6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-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 118135743
15-N-phenanthren-9-yl-6-N,6-N,9,18-tetraphenyl-15-N-pyridin-4-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 118135758
6-N,15-N-di(dibenzofuran-2-yl)-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 118135748
9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-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 118135782
2-N,2-N,6-N,6-N-tetraphenylthieno[2,3-f][1]benzothiole-2,6-diamine
CID 177268718
5-carbazol-9-yl-N,N-diphenylthiophen-2-amine
CID 171601547
3-N-[4-(N-[9-(2,3,4,5,6-pentafluorophenyl)carbazol-3-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;3-N-[4-(N-phenanthren-9-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;4-N-[4-(N-phenanthren-9-ylanilino)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;1-N,1-N,3-N-triphenyl-3-N-[4-(N-(9-pyridin-2-ylcarbazol-3-yl)anilino)phenyl]benzene-1,3-diamine
CID 159202943
2,4,6-trifluoro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis-phenylbenzene-1,3,5-triamine
CID 89180659
4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
CID 58203048
3,17-diphenyl-N,N-bis(4-phenylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-amine;methane;3-(4-naphthalen-1-ylphenyl)-17-(4-naphthalen-2-ylphenyl)-6-N,6-N,14-N,14-N-tetraphenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-diamine;17-phenyl-N,N,3-tris(4-phenylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-amine
CID 162161929
4-bromo-5-methyl-N,N-diphenylthiophen-2-amine
CID 118581123

Frequently Asked Questions

What is the IUPAC name of 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 118135768) is 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 Fc1c(F)c(F)c(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5c(F)c(F)c(F)c(F)c5F)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c(F)c1F.
What is the InChIKey of 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 TYNOMJKHJBQYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24F10N4S2/c51-37-39(53)43(57)47(44(58)40(37)54)63-31-22-30-32(21-29(31)49-33(63)23-35(65-49)61(25-13-5-1-6-14-25)26-15-7-2-8-16-26)64(48-45(59)41(55)38(52)42(56)46(48)60)34-24-36(66-50(30)34)62(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H.
What are the key properties of 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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?
9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 934.88 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-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 118135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).