13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C60H37N3S — CID 146613657

About 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 146613657) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 146613657
• Molecular Formula: C60H37N3S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.27
• IUPAC Name: 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5c4Sc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C60H37N3S/c1-4-17-39(18-5-1)53-37-54(63-59(62-53)42-21-8-3-9-22-42)40-33-31-38(32-34-40)43-26-16-29-50-57(43)64-58-51(60(50)48-27-13-10-23-44(48)45-24-11-14-28-49(45)60)36-35-47-55(58)46-25-12-15-30-52(46)61-56(47)41-19-6-2-7-20-41/h1-37H
• InChIKey: NPNGGSOTQWERQE-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 146613657) is 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2cc(-c3ccc(-c4cccc5c4Sc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is NPNGGSOTQWERQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-4-17-39(18-5-1)53-37-54(63-59(62-53)42-21-8-3-9-22-42)40-33-31-38(32-34-40)43-26-16-29-50-57(43)64-58-51(60(50)48-27-13-10-23-44(48)45-24-11-14-28-49(45)60)36-35-47-55(58)46-25-12-15-30-52(46)61-56(47)41-19-6-2-7-20-41/h1-37H.

What are the key properties of 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 832.04 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 146613657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).