14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]

C178H105N7O4S — CID 164971084

About 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]

14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] (PubChem CID 164971084) has the molecular formula C178H105N7O4S and a molecular weight of 2437.91 g/mol. Its IUPAC name is 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene].

Molecular Properties

• Compound Name: 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]
• PubChem CID: 164971084
• Molecular Formula: C178H105N7O4S
• Molecular Weight: 2437.91 g/mol
• Exact Mass: 2435.79
• IUPAC Name: 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Oc6ccccc65)c5ccccc5-7)c4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)cc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C64H39NO.C60H35N3O2.C54H31N3OS/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)59-45-21-4-6-23-47(45)60(48-24-7-5-22-46(48)59)43-19-16-20-44(39-43)63-51-37-38-55-62(61(51)50-26-9-13-30-56(50)65-63)49-25-8-10-27-52(49)64(55)53-28-11-14-31-57(53)66-58-32-15-12-29-54(58)64;1-2-16-36(17-3-1)59-62-50(35-51(63-59)43-24-15-23-40-39-20-6-11-29-52(39)65-58(40)43)37-18-14-19-38(34-37)57-44-32-33-48-56(55(44)42-22-5-10-28-49(42)61-57)41-21-4-7-25-45(41)60(48)46-26-8-12-30-53(46)64-54-31-13-9-27-47(54)60;1-2-15-32(16-3-1)53-56-50(52-51(57-53)37-21-6-13-28-46(37)59-52)34-18-14-17-33(31-34)49-38-29-30-42-48(47(38)36-20-5-10-25-43(36)55-49)35-19-4-7-22-39(35)54(42)40-23-8-11-26-44(40)58-45-27-12-9-24-41(45)54/h1-39H;1-35H;1-31H
• InChIKey: DCZWMVOPYRNGOI-UHFFFAOYSA-N
• XLogP: 46.06
• TPSA: 131.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.91
LogP ≤ 5	46.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The IUPAC name of 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] (CID 164971084) is 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene].

What is the SMILES notation for 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The canonical SMILES for 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Oc6ccccc65)c5ccccc5-7)c4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)cc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

The InChIKey is DCZWMVOPYRNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NO.C60H35N3O2.C54H31N3OS/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)59-45-21-4-6-23-47(45)60(48-24-7-5-22-46(48)59)43-19-16-20-44(39-43)63-51-37-38-55-62(61(51)50-26-9-13-30-56(50)65-63)49-25-8-10-27-52(49)64(55)53-28-11-14-31-57(53)66-58-32-15-12-29-54(58)64;1-2-16-36(17-3-1)59-62-50(35-51(63-59)43-24-15-23-40-39-20-6-11-29-52(39)65-58(40)43)37-18-14-19-38(34-37)57-44-32-33-48-56(55(44)42-22-5-10-28-49(42)61-57)41-21-4-7-25-45(41)60(48)46-26-8-12-30-53(46)64-54-31-13-9-27-47(54)60;1-2-15-32(16-3-1)53-56-50(52-51(57-53)37-21-6-13-28-46(37)59-52)34-18-14-17-33(31-34)49-38-29-30-42-48(47(38)36-20-5-10-25-43(36)55-49)35-19-4-7-22-39(35)54(42)40-23-8-11-26-44(40)58-45-27-12-9-24-41(45)54/h1-39H;1-35H;1-31H.

What are the key properties of 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]?

14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] has a molecular weight of 2437.91 g/mol, XLogP of 46.06, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene] is sourced from PubChem (CID 164971084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).