2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C115H69N7S2 — CID 163696003

About 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 163696003) has the molecular formula C115H69N7S2 and a molecular weight of 1613.00 g/mol. Its IUPAC name is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 163696003
• Molecular Formula: C115H69N7S2
• Molecular Weight: 1613.00 g/mol
• Exact Mass: 1611.51
• IUPAC Name: 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7ccc8c(c7c6c5)Sc5ccccc5C85c6ccccc6-c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c6c5c4)Sc4ccccc4C74c5ccccc5-c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C59H36N4S.C56H33N3S/c1-4-17-37(18-5-1)54-45-32-33-50-55(64-52-30-15-14-29-49(52)59(50)47-27-12-10-25-43(47)44-26-11-13-28-48(44)59)53(45)46-36-41(31-34-51(46)60-54)40-23-16-24-42(35-40)58-62-56(38-19-6-2-7-20-38)61-57(63-58)39-21-8-3-9-22-39;1-3-13-34(14-4-1)47-30-25-36-23-24-37-26-31-48(58-54(37)53(36)57-47)38-27-32-49-42(33-38)51-41(52(59-49)35-15-5-2-6-16-35)28-29-46-55(51)60-50-22-12-11-21-45(50)56(46)43-19-9-7-17-39(43)40-18-8-10-20-44(40)56/h1-36H;1-33H
• InChIKey: JXACSODWSUIGKD-UHFFFAOYSA-N
• XLogP: 29.05
• TPSA: 90.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1613.00
LogP ≤ 5	29.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 163696003) is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7ccc8c(c7c6c5)Sc5ccccc5C85c6ccccc6-c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c6c5c4)Sc4ccccc4C74c5ccccc5-c5ccccc54)c3)n2)cc1.

What is the InChIKey of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is JXACSODWSUIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S.C56H33N3S/c1-4-17-37(18-5-1)54-45-32-33-50-55(64-52-30-15-14-29-49(52)59(50)47-27-12-10-25-43(47)44-26-11-13-28-48(44)59)53(45)46-36-41(31-34-51(46)60-54)40-23-16-24-42(35-40)58-62-56(38-19-6-2-7-20-38)61-57(63-58)39-21-8-3-9-22-39;1-3-13-34(14-4-1)47-30-25-36-23-24-37-26-31-48(58-54(37)53(36)57-47)38-27-32-49-42(33-38)51-41(52(59-49)35-15-5-2-6-16-35)28-29-46-55(51)60-50-22-12-11-21-45(50)56(46)43-19-9-7-17-39(43)40-18-8-10-20-44(40)56/h1-36H;1-33H.

What are the key properties of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 1613.00 g/mol, XLogP of 29.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-2'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 163696003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).