2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]

C38H27N3 — CID 102364175

IUPAC2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
SMILESC#Cc1ccc2c(c1)C1(c3cc(C#C)ccc3-2)c2c(C)nnc(C)c2N2CCc3ccccc3C21c1ccccc1
InChIInChI=1S/C38H27N3/c1-5-26-16-18-30-31-19-17-27(6-2)23-34(31)37(33(30)22-26)35-24(3)39-40-25(4)36(35)41-21-20-28-12-10-11-15-32(28)38(37,41)29-13-8-7-9-14-29/h1-2,7-19,22-23H,20-21H2,3-4H3
InChIKeyWYYBXBIQNDTIDJ-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.69
Rot. Bonds1

About 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]

2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] (PubChem CID 102364175) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene].

Molecular Properties

Compound Name2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
PubChem CID102364175
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]
SMILESC#Cc1ccc2c(c1)C1(c3cc(C#C)ccc3-2)c2c(C)nnc(C)c2N2CCc3ccccc3C21c1ccccc1
InChIInChI=1S/C38H27N3/c1-5-26-16-18-30-31-19-17-27(6-2)23-34(31)37(33(30)22-26)35-24(3)39-40-25(4)36(35)41-21-20-28-12-10-11-15-32(28)38(37,41)29-13-8-7-9-14-29/h1-2,7-19,22-23H,20-21H2,3-4H3
InChIKeyWYYBXBIQNDTIDJ-UHFFFAOYSA-N
XLogP6.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The IUPAC name of 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] (CID 102364175) is 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene].
What is the SMILES notation for 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The canonical SMILES for 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] is C#Cc1ccc2c(c1)C1(c3cc(C#C)ccc3-2)c2c(C)nnc(C)c2N2CCc3ccccc3C21c1ccccc1.
What is the InChIKey of 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
The InChIKey is WYYBXBIQNDTIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3/c1-5-26-16-18-30-31-19-17-27(6-2)23-34(31)37(33(30)22-26)35-24(3)39-40-25(4)36(35)41-21-20-28-12-10-11-15-32(28)38(37,41)29-13-8-7-9-14-29/h1-2,7-19,22-23H,20-21H2,3-4H3.
What are the key properties of 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene]?
2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] has a molecular weight of 525.66 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-diethynyl-12,15-dimethyl-1-phenylspiro[10,13,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-17,9'-fluorene] is sourced from PubChem (CID 102364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).