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

C57H37N5S2 — CID 118135758

About 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

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 (PubChem CID 118135758) has the molecular formula C57H37N5S2 and a molecular weight of 856.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118135758
• Molecular Formula: C57H37N5S2
• Molecular Weight: 856.09 g/mol
• Exact Mass: 855.25
• IUPAC Name: 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
• SMILES: c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccncc3)c3cc5ccccc5c5ccccc35)cc2n4-c2ccccc2)cc1
• InChI: InChI=1S/C57H37N5S2/c1-5-18-39(19-6-1)59(40-20-7-2-8-21-40)54-36-52-56(63-54)47-34-51-48(35-50(47)60(52)41-22-9-3-10-23-41)57-53(61(51)42-24-11-4-12-25-42)37-55(64-57)62(43-29-31-58-32-30-43)49-33-38-17-13-14-26-44(38)45-27-15-16-28-46(45)49/h1-37H
• InChIKey: BOJRVPFHTXPULX-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 29.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.09
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccncc3)c3cc5ccccc5c5ccccc35)cc2n4-c2ccccc2)cc1.

What is the InChIKey of 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?

The InChIKey is BOJRVPFHTXPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5S2/c1-5-18-39(19-6-1)59(40-20-7-2-8-21-40)54-36-52-56(63-54)47-34-51-48(35-50(47)60(52)41-22-9-3-10-23-41)57-53(61(51)42-24-11-4-12-25-42)37-55(64-57)62(43-29-31-58-32-30-43)49-33-38-17-13-14-26-44(38)45-27-15-16-28-46(45)49/h1-37H.

What are the key properties of 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?

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 has a molecular weight of 856.09 g/mol, XLogP of 16.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118135758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).