4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine

C196H146B2N6O4 — CID 169036267

About 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine (PubChem CID 169036267) has the molecular formula C196H146B2N6O4 and a molecular weight of 2670.99 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine
• PubChem CID: 169036267
• Molecular Formula: C196H146B2N6O4
• Molecular Weight: 2670.99 g/mol
• Exact Mass: 2669.16
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)ccc2-c2ccc(-c3ccc(-c4c(-c5ccc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6-c6cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7-c7ccccc7)cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7-c7ccccc7)c6)cc5)ncnc4-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5-c5cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6-c6ccccc6)c5)cc4)cc3)cc21
• InChI: InChI=1S/C196H146B2N6O4/c1-191(2)181-121-139(127-73-75-128(76-74-127)141-91-104-173-170-67-37-38-68-180(170)196(183(173)123-141,152-55-25-15-26-56-152)153-57-27-16-28-58-153)89-102-171(181)172-103-90-140(122-182(172)191)129-77-83-136(84-78-129)188-189(137-85-79-134(80-86-137)160-105-96-154(197-205-192(3,4)193(5,6)206-197)124-178(160)150-113-146(156-59-29-33-63-162(156)166-98-92-142(184-69-39-43-107-199-184)117-174(166)130-47-17-11-18-48-130)111-147(114-150)157-60-30-34-64-163(157)167-99-93-143(185-70-40-44-108-200-185)118-175(167)131-49-19-12-20-50-131)203-126-204-190(188)138-87-81-135(82-88-138)161-106-97-155(198-207-194(7,8)195(9,10)208-198)125-179(161)151-115-148(158-61-31-35-65-164(158)168-100-94-144(186-71-41-45-109-201-186)119-176(168)132-51-21-13-22-52-132)112-149(116-151)159-62-32-36-66-165(159)169-101-95-145(187-72-42-46-110-202-187)120-177(169)133-53-23-14-24-54-133/h11-126H,1-10H3
• InChIKey: TZYPJCCYPHZFLW-UHFFFAOYSA-N
• XLogP: 48.67
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2670.99
LogP ≤ 5	48.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine (CID 169036267) is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine.

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine is CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)ccc2-c2ccc(-c3ccc(-c4c(-c5ccc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6-c6cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7-c7ccccc7)cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7-c7ccccc7)c6)cc5)ncnc4-c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5-c5cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6-c6ccccc6)c5)cc4)cc3)cc21.

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine?

The InChIKey is TZYPJCCYPHZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C196H146B2N6O4/c1-191(2)181-121-139(127-73-75-128(76-74-127)141-91-104-173-170-67-37-38-68-180(170)196(183(173)123-141,152-55-25-15-26-56-152)153-57-27-16-28-58-153)89-102-171(181)172-103-90-140(122-182(172)191)129-77-83-136(84-78-129)188-189(137-85-79-134(80-86-137)160-105-96-154(197-205-192(3,4)193(5,6)206-197)124-178(160)150-113-146(156-59-29-33-63-162(156)166-98-92-142(184-69-39-43-107-199-184)117-174(166)130-47-17-11-18-48-130)111-147(114-150)157-60-30-34-64-163(157)167-99-93-143(185-70-40-44-108-200-185)118-175(167)131-49-19-12-20-50-131)203-126-204-190(188)138-87-81-135(82-88-138)161-106-97-155(198-207-194(7,8)195(9,10)208-198)125-179(161)151-115-148(158-61-31-35-65-164(158)168-100-94-144(186-71-41-45-109-201-186)119-176(168)132-51-21-13-22-52-132)112-149(116-151)159-62-32-36-66-165(159)169-101-95-145(187-72-42-46-110-202-187)120-177(169)133-53-23-14-24-54-133/h11-126H,1-10H3.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine?

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine has a molecular weight of 2670.99 g/mol, XLogP of 48.67, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-5-[4-[7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 169036267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).