2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid

C118H84BCl2IN16O2 — CID 158260083

About 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid

2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid (PubChem CID 158260083) has the molecular formula C118H84BCl2IN16O2 and a molecular weight of 1966.70 g/mol. Its IUPAC name is 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid
• PubChem CID: 158260083
• Molecular Formula: C118H84BCl2IN16O2
• Molecular Weight: 1966.70 g/mol
• Exact Mass: 1964.55
• IUPAC Name: 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid
• SMILES: CC1(C)c2ccccc2N(c2nc(-c3ccc(-c4ccccc4)cc3)c3cccnc3n2)c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2cccnc2n1.CC1(C)c2ccccc2Nc2cc3[nH]c4ccccc4c3cc21.Clc1nc(-c2ccc(-c3ccccc3)cc2)c2cccnc2n1.Clc1nc(I)c2cccnc2n1.OB(O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C59H40N8.C21H18N2.C19H12ClN3.C12H11BO2.C7H3ClIN3/c1-59(2)47-22-10-12-24-50(47)67(58-63-54(45-21-14-34-61-56(45)65-58)42-31-27-40(28-32-42)38-17-7-4-8-18-38)52-36-51-46(35-48(52)59)43-19-9-11-23-49(43)66(51)57-62-53(44-20-13-33-60-55(44)64-57)41-29-25-39(26-30-41)37-15-5-3-6-16-37;1-21(2)15-8-4-6-10-18(15)23-20-12-19-14(11-16(20)21)13-7-3-5-9-17(13)22-19;20-19-22-17(16-7-4-12-21-18(16)23-19)15-10-8-14(9-11-15)13-5-2-1-3-6-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7-11-5(9)4-2-1-3-10-6(4)12-7/h3-36H,1-2H3;3-12,22-23H,1-2H3;1-12H;1-9,14-15H;1-3H
• InChIKey: GHTRSHMDNFLGFU-UHFFFAOYSA-N
• XLogP: 28.27
• TPSA: 231.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.70
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid?

The IUPAC name of 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid (CID 158260083) is 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid.

What is the SMILES notation for 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid?

The canonical SMILES for 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid is CC1(C)c2ccccc2N(c2nc(-c3ccc(-c4ccccc4)cc3)c3cccnc3n2)c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2cccnc2n1.CC1(C)c2ccccc2Nc2cc3[nH]c4ccccc4c3cc21.Clc1nc(-c2ccc(-c3ccccc3)cc2)c2cccnc2n1.Clc1nc(I)c2cccnc2n1.OB(O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid?

The InChIKey is GHTRSHMDNFLGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N8.C21H18N2.C19H12ClN3.C12H11BO2.C7H3ClIN3/c1-59(2)47-22-10-12-24-50(47)67(58-63-54(45-21-14-34-61-56(45)65-58)42-31-27-40(28-32-42)38-17-7-4-8-18-38)52-36-51-46(35-48(52)59)43-19-9-11-23-49(43)66(51)57-62-53(44-20-13-33-60-55(44)64-57)41-29-25-39(26-30-41)37-15-5-3-6-16-37;1-21(2)15-8-4-6-10-18(15)23-20-12-19-14(11-16(20)21)13-7-3-5-9-17(13)22-19;20-19-22-17(16-7-4-12-21-18(16)23-19)15-10-8-14(9-11-15)13-5-2-1-3-6-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7-11-5(9)4-2-1-3-10-6(4)12-7/h3-36H,1-2H3;3-12,22-23H,1-2H3;1-12H;1-9,14-15H;1-3H.

What are the key properties of 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid?

2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid has a molecular weight of 1966.70 g/mol, XLogP of 28.27, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid is sourced from PubChem (CID 158260083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).