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

C54H42N4S2 — CID 118135762

IUPAC9,18-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
SMILESCc1cc(C)cc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5cc(C)cc(C)c5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c1
InChIInChI=1S/C54H42N4S2/c1-35-25-36(2)28-43(27-35)57-47-31-46-48(32-45(47)53-49(57)33-51(59-53)55(39-17-9-5-10-18-39)40-19-11-6-12-20-40)58(44-29-37(3)26-38(4)30-44)50-34-52(60-54(46)50)56(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-34H,1-4H3
InChIKeyICHJTZDQWKBVFL-UHFFFAOYSA-N
MW811.09 g/mol
LogP16.18
Rot. Bonds8

About 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

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 (PubChem CID 118135762) has the molecular formula C54H42N4S2 and a molecular weight of 811.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,18-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
PubChem CID118135762
Molecular FormulaC54H42N4S2
Molecular Weight811.09 g/mol
Exact Mass810.29
IUPAC Name9,18-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
SMILESCc1cc(C)cc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5cc(C)cc(C)c5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c1
InChIInChI=1S/C54H42N4S2/c1-35-25-36(2)28-43(27-35)57-47-31-46-48(32-45(47)53-49(57)33-51(59-53)55(39-17-9-5-10-18-39)40-19-11-6-12-20-40)58(44-29-37(3)26-38(4)30-44)50-34-52(60-54(46)50)56(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-34H,1-4H3
InChIKeyICHJTZDQWKBVFL-UHFFFAOYSA-N
XLogP16.18
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.09
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)-5,11-diphenylindolo[3,2-b]carbazole-2,8-diamine
CID 58501357
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
3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
CID 139573418
N-(3,5-dimethylphenyl)-3,5-dimethyl-N-(3-methylphenyl)aniline;N-(3,5-dimethylphenyl)-3,5-dimethyl-N-(4-methylphenyl)aniline;3-methyl-N,N-diphenylaniline;4-methyl-N,N-diphenylaniline;7-(3-methylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 158685551
9-(3,5-dimethylphenyl)-3,6-dimethylcarbazole
CID 138699297
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
4-[4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-[4-[3-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]-5-(4-methylphenyl)phenyl]phenyl]aniline
CID 146331747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5cc(C)cc(C)c5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)c1.
What is the InChIKey of 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?
The InChIKey is ICHJTZDQWKBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4S2/c1-35-25-36(2)28-43(27-35)57-47-31-46-48(32-45(47)53-49(57)33-51(59-53)55(39-17-9-5-10-18-39)40-19-11-6-12-20-40)58(44-29-37(3)26-38(4)30-44)50-34-52(60-54(46)50)56(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-34H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 811.09 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118135762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).