3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]

C115H69N7S2 — CID 163771017

About 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]

3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine] (PubChem CID 163771017) has the molecular formula C115H69N7S2 and a molecular weight of 1613.00 g/mol. Its IUPAC name is 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine].

Molecular Properties

• Compound Name: 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]
• PubChem CID: 163771017
• Molecular Formula: C115H69N7S2
• Molecular Weight: 1613.00 g/mol
• Exact Mass: 1611.51
• IUPAC Name: 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)nc(-c5ccccc5)c5cc7c(cc56)Sc5ccccc5C75c6ccccc6-c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)Sc4ccccc4C64c5ccccc5-c5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C59H36N4S.C56H33N3S/c1-4-16-38(17-5-1)55-47-35-51-54(64-53-27-15-14-26-50(53)59(51)48-24-12-10-22-43(48)44-23-11-13-25-49(44)59)36-46(47)45-33-32-42(34-52(45)60-55)37-28-30-41(31-29-37)58-62-56(39-18-6-2-7-19-39)61-57(63-58)40-20-8-3-9-21-40;1-3-13-34(14-4-1)48-29-26-36-23-24-37-27-30-49(58-55(37)54(36)57-48)38-25-28-41-42-33-52-47(32-43(42)53(59-50(41)31-38)35-15-5-2-6-16-35)56(46-21-11-12-22-51(46)60-52)44-19-9-7-17-39(44)40-18-8-10-20-45(40)56/h1-36H;1-33H
• InChIKey: MGLBSSPNJPYADH-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 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]?

The IUPAC name of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine] (CID 163771017) is 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine].

What is the SMILES notation for 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]?

The canonical SMILES for 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine] is c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)nc(-c5ccccc5)c5cc7c(cc56)Sc5ccccc5C75c6ccccc6-c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)Sc4ccccc4C64c5ccccc5-c5ccccc54)cc3)n2)cc1.

What is the InChIKey of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]?

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

What are the key properties of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine]?

3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]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 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine];6'-phenyl-3'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,8'-thiochromeno[3,2-j]phenanthridine] is sourced from PubChem (CID 163771017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).