(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

C52H32N4O — CID 146519499

About (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (PubChem CID 146519499) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

Molecular Properties

• Compound Name: (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• PubChem CID: 146519499
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)[C@@]4(c6ccccc6O5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1
• InChI: InChI=1S/C52H32N4O/c1-3-14-34(15-4-1)49-53-50(35-16-5-2-6-17-35)55-51(54-49)36-28-26-33(27-29-36)37-30-31-47-43(32-37)52(41-21-9-12-25-46(41)57-47)40-20-8-11-24-45(40)56-44-23-10-7-18-38(44)39-19-13-22-42(52)48(39)56/h1-32H/t52-/m1/s1
• InChIKey: WHEXRTSDHMDPEI-OIVUAWODSA-N
• XLogP: 12.44
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The IUPAC name of (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (CID 146519499) is (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

What is the SMILES notation for (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The canonical SMILES for (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)[C@@]4(c6ccccc6O5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1.

What is the InChIKey of (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The InChIKey is WHEXRTSDHMDPEI-OIVUAWODSA-N. The full InChI is InChI=1S/C52H32N4O/c1-3-14-34(15-4-1)49-53-50(35-16-5-2-6-17-35)55-51(54-49)36-28-26-33(27-29-36)37-30-31-47-43(32-37)52(41-21-9-12-25-46(41)57-47)40-20-8-11-24-45(40)56-44-23-10-7-18-38(44)39-19-13-22-42(52)48(39)56/h1-32H/t52-/m1/s1.

What are the key properties of (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] has a molecular weight of 728.86 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is sourced from PubChem (CID 146519499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).