21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C64H39NO — CID 146615620

About 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 146615620) has the molecular formula C64H39NO and a molecular weight of 838.02 g/mol. Its IUPAC name is 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 146615620
• Molecular Formula: C64H39NO
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.30
• IUPAC Name: 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Oc6ccccc65)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C64H39NO/c1-2-16-40(17-3-1)41-30-32-42(33-31-41)61-47-20-4-6-22-49(47)62(50-23-7-5-21-48(50)61)43-34-36-44(37-35-43)63-53-38-52-45-18-8-10-24-54(45)64(57(52)39-51(53)46-19-9-13-27-58(46)65-63)55-25-11-14-28-59(55)66-60-29-15-12-26-56(60)64/h1-39H
• InChIKey: PIHISLZUILCWAS-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 146615620) is 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Oc6ccccc65)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is PIHISLZUILCWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NO/c1-2-16-40(17-3-1)41-30-32-42(33-31-41)61-47-20-4-6-22-49(47)62(50-23-7-5-21-48(50)61)43-34-36-44(37-35-43)63-53-38-52-45-18-8-10-24-54(45)64(57(52)39-51(53)46-19-9-13-27-58(46)65-63)55-25-11-14-28-59(55)66-60-29-15-12-26-56(60)64/h1-39H.

What are the key properties of 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 838.02 g/mol, XLogP of 16.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).