2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

C150H98N9OPS — CID 158347748

About 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (PubChem CID 158347748) has the molecular formula C150H98N9OPS and a molecular weight of 2105.54 g/mol. Its IUPAC name is 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].

Molecular Properties

• Compound Name: 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
• PubChem CID: 158347748
• Molecular Formula: C150H98N9OPS
• Molecular Weight: 2105.54 g/mol
• Exact Mass: 2103.74
• IUPAC Name: 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H34N3OP.C50H35N3.C47H29N3S/c57-58(38-21-8-3-9-22-38)49-30-15-12-26-42(49)53(41-25-11-14-29-48(41)56-47-28-13-10-23-39(47)40-24-16-27-44(53)51(40)56)43-32-31-37(33-50(43)58)46-34-45(35-17-4-1-5-18-35)54-52(55-46)36-19-6-2-7-20-36;1-49(2)37-22-10-11-23-38(37)50(40-24-12-14-27-46(40)53-45-26-13-9-20-35(45)36-21-15-25-41(50)47(36)53)39-29-28-34(30-42(39)49)44-31-43(32-16-5-3-6-17-32)51-48(52-44)33-18-7-4-8-19-33;1-3-14-30(15-4-1)39-29-40(49-46(48-39)31-16-5-2-6-17-31)32-26-27-37-44(28-32)51-43-25-12-9-21-36(43)47(37)35-20-8-11-24-42(35)50-41-23-10-7-18-33(41)34-19-13-22-38(47)45(34)50/h1-34H;3-31H,1-2H3;1-29H
• InChIKey: GRYASRSCUJZFAM-UHFFFAOYSA-N
• XLogP: 34.87
• TPSA: 109.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.54
LogP ≤ 5	34.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The IUPAC name of 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (CID 158347748) is 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].

What is the SMILES notation for 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The canonical SMILES for 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The InChIKey is GRYASRSCUJZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N3OP.C50H35N3.C47H29N3S/c57-58(38-21-8-3-9-22-38)49-30-15-12-26-42(49)53(41-25-11-14-29-48(41)56-47-28-13-10-23-39(47)40-24-16-27-44(53)51(40)56)43-32-31-37(33-50(43)58)46-34-45(35-17-4-1-5-18-35)54-52(55-46)36-19-6-2-7-20-36;1-49(2)37-22-10-11-23-38(37)50(40-24-12-14-27-46(40)53-45-26-13-9-20-35(45)36-21-15-25-41(50)47(36)53)39-29-28-34(30-42(39)49)44-31-43(32-16-5-3-6-17-32)51-48(52-44)33-18-7-4-8-19-33;1-3-14-30(15-4-1)39-29-40(49-46(48-39)31-16-5-2-6-17-31)32-26-27-37-44(28-32)51-43-25-12-9-21-36(43)47(37)35-20-8-11-24-42(35)50-41-23-10-7-18-33(41)34-19-13-22-38(47)45(34)50/h1-34H;3-31H,1-2H3;1-29H.

What are the key properties of 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] has a molecular weight of 2105.54 g/mol, XLogP of 34.87, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene];3'-(2,6-diphenylpyrimidin-4-yl)-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;3'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is sourced from PubChem (CID 158347748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).