2'-(4,6-diphenyl-2-pyridinyl)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]

C48H30N2O — CID 135139962

IUPAC2'-(4,6-diphenyl-2-pyridinyl)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]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1
InChIInChI=1S/C48H30N2O/c1-3-14-31(15-4-1)34-29-41(32-16-5-2-6-17-32)49-42(30-34)33-26-27-46-40(28-33)48(38-21-9-12-25-45(38)51-46)37-20-8-11-24-44(37)50-43-23-10-7-18-35(43)36-19-13-22-39(48)47(36)50/h1-30H
InChIKeyVWEFZZIWGVDYME-UHFFFAOYSA-N
MW650.78 g/mol
LogP11.98
Rot. Bonds3

About 2'-(4,6-diphenyl-2-pyridinyl)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]

2'-(4,6-diphenyl-2-pyridinyl)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 135139962) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 2'-(4,6-diphenyl-2-pyridinyl)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 Name2'-(4,6-diphenyl-2-pyridinyl)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 CID135139962
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC Name2'-(4,6-diphenyl-2-pyridinyl)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]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1
InChIInChI=1S/C48H30N2O/c1-3-14-31(15-4-1)34-29-41(32-16-5-2-6-17-32)49-42(30-34)33-26-27-46-40(28-33)48(38-21-9-12-25-45(38)51-46)37-20-8-11-24-44(37)50-43-23-10-7-18-35(43)36-19-13-22-39(48)47(36)50/h1-30H
InChIKeyVWEFZZIWGVDYME-UHFFFAOYSA-N
XLogP11.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2'-(4,6-diphenyl-2-pyridinyl)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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(4,6-diphenyl-2-pyridinyl)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 2'-(4,6-diphenyl-2-pyridinyl)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 135139962) is 2'-(4,6-diphenyl-2-pyridinyl)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 2'-(4,6-diphenyl-2-pyridinyl)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 2'-(4,6-diphenyl-2-pyridinyl)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(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1.
What is the InChIKey of 2'-(4,6-diphenyl-2-pyridinyl)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 VWEFZZIWGVDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-14-31(15-4-1)34-29-41(32-16-5-2-6-17-32)49-42(30-34)33-26-27-46-40(28-33)48(38-21-9-12-25-45(38)51-46)37-20-8-11-24-44(37)50-43-23-10-7-18-35(43)36-19-13-22-39(48)47(36)50/h1-30H.
What are the key properties of 2'-(4,6-diphenyl-2-pyridinyl)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]?
2'-(4,6-diphenyl-2-pyridinyl)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 650.78 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4,6-diphenyl-2-pyridinyl)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 135139962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).