21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

C72H46N3OP — CID 130394019

About 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (PubChem CID 130394019) has the molecular formula C72H46N3OP and a molecular weight of 1000.15 g/mol. Its IUPAC name is 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• PubChem CID: 130394019
• Molecular Formula: C72H46N3OP
• Molecular Weight: 1000.15 g/mol
• Exact Mass: 999.34
• IUPAC Name: 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C72H46N3OP/c76-77(53-25-9-3-10-26-53,54-27-11-4-12-28-54)55-44-51(67-46-66(74-71(75-67)50-23-7-2-8-24-50)49-39-37-48(38-40-49)47-21-5-1-6-22-47)43-52(45-55)70-69-59(58-31-16-20-36-65(58)73-70)41-42-64-68(69)60-32-15-19-35-63(60)72(64)61-33-17-13-29-56(61)57-30-14-18-34-62(57)72/h1-46H
• InChIKey: XNUHFQLJPSHDGM-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.15
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The IUPAC name of 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (CID 130394019) is 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

What is the SMILES notation for 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The canonical SMILES for 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is O=P(c1ccccc1)(c1ccccc1)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The InChIKey is XNUHFQLJPSHDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N3OP/c76-77(53-25-9-3-10-26-53,54-27-11-4-12-28-54)55-44-51(67-46-66(74-71(75-67)50-23-7-2-8-24-50)49-39-37-48(38-40-49)47-21-5-1-6-22-47)43-52(45-55)70-69-59(58-31-16-20-36-65(58)73-70)41-42-64-68(69)60-32-15-19-35-63(60)72(64)61-33-17-13-29-56(61)57-30-14-18-34-62(57)72/h1-46H.

What are the key properties of 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] has a molecular weight of 1000.15 g/mol, XLogP of 16.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is sourced from PubChem (CID 130394019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).