N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline

C28H16I2N4S2 — CID 123270979

About N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline

N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline (PubChem CID 123270979) has the molecular formula C28H16I2N4S2 and a molecular weight of 726.41 g/mol. Its IUPAC name is N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline.

Molecular Properties

• Compound Name: N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
• PubChem CID: 123270979
• Molecular Formula: C28H16I2N4S2
• Molecular Weight: 726.41 g/mol
• Exact Mass: 725.89
• IUPAC Name: N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
• SMILES: Ic1cc2c(=NNc3ccccc3)c3cc4c(cc3c2s1)c(=NNc1ccccc1)c1cc(I)sc14
• InChI: InChI=1S/C28H16I2N4S2/c29-23-13-21-25(33-31-15-7-3-1-4-8-15)17-11-20-18(12-19(17)27(21)35-23)26(22-14-24(30)36-28(20)22)34-32-16-9-5-2-6-10-16/h1-14,31-32H
• InChIKey: XWDGMRWLJDQIDA-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.41
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?

The IUPAC name of N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline (CID 123270979) is N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline.

What is the SMILES notation for N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?

The canonical SMILES for N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline is Ic1cc2c(=NNc3ccccc3)c3cc4c(cc3c2s1)c(=NNc1ccccc1)c1cc(I)sc14.

What is the InChIKey of N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?

The InChIKey is XWDGMRWLJDQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16I2N4S2/c29-23-13-21-25(33-31-15-7-3-1-4-8-15)17-11-20-18(12-19(17)27(21)35-23)26(22-14-24(30)36-28(20)22)34-32-16-9-5-2-6-10-16/h1-14,31-32H.

What are the key properties of N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline?

N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline has a molecular weight of 726.41 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline is sourced from PubChem (CID 123270979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).