5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine

C57H38N2O — CID 139396301

About 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine

5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine (PubChem CID 139396301) has the molecular formula C57H38N2O and a molecular weight of 766.94 g/mol. Its IUPAC name is 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
• PubChem CID: 139396301
• Molecular Formula: C57H38N2O
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.30
• IUPAC Name: 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2c-3c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1
• InChI: InChI=1S/C57H38N2O/c1-5-19-39(20-6-1)58(40-21-7-2-8-22-40)43-33-35-47-49(37-43)45-27-13-14-28-46(45)55-48-36-34-44(59(41-23-9-3-10-24-41)42-25-11-4-12-26-42)38-52(48)57(56(47)55)50-29-15-17-31-53(50)60-54-32-18-16-30-51(54)57/h1-38H
• InChIKey: GAKYZATZLDDNPR-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine?

The IUPAC name of 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine (CID 139396301) is 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine.

What is the SMILES notation for 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine?

The canonical SMILES for 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2c-3c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1.

What is the InChIKey of 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine?

The InChIKey is GAKYZATZLDDNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2O/c1-5-19-39(20-6-1)58(40-21-7-2-8-22-40)43-33-35-47-49(37-43)45-27-13-14-28-46(45)55-48-36-34-44(59(41-23-9-3-10-24-41)42-25-11-4-12-26-42)38-52(48)57(56(47)55)50-29-15-17-31-53(50)60-54-32-18-16-30-51(54)57/h1-38H.

What are the key properties of 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine?

5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine has a molecular weight of 766.94 g/mol, XLogP of 15.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine is sourced from PubChem (CID 139396301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).