5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin

C260H462N4O12 — CID 139249949

About 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 139249949) has the molecular formula C260H462N4O12 and a molecular weight of 3836.57 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
• PubChem CID: 139249949
• Molecular Formula: C260H462N4O12
• Molecular Weight: 3836.57 g/mol
• Exact Mass: 3833.57
• IUPAC Name: 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(-c2c3nc(c(-c4cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c4)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c4)c4nc(c(-c5cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C260H462N4O12/c1-13-25-37-49-61-73-85-97-109-121-133-145-157-169-181-193-213-265-245-225-233(226-246(266-214-194-182-170-158-146-134-122-110-98-86-74-62-50-38-26-14-2)257(245)273-221-201-189-177-165-153-141-129-117-105-93-81-69-57-45-33-21-9)253-237-205-207-239(261-237)254(234-227-247(267-215-195-183-171-159-147-135-123-111-99-87-75-63-51-39-27-15-3)258(274-222-202-190-178-166-154-142-130-118-106-94-82-70-58-46-34-22-10)248(228-234)268-216-196-184-172-160-148-136-124-112-100-88-76-64-52-40-28-16-4)241-209-211-243(263-241)256(236-231-251(271-219-199-187-175-163-151-139-127-115-103-91-79-67-55-43-31-19-7)260(276-224-204-192-180-168-156-144-132-120-108-96-84-72-60-48-36-24-12)252(232-236)272-220-200-188-176-164-152-140-128-116-104-92-80-68-56-44-32-20-8)244-212-210-242(264-244)255(240-208-206-238(253)262-240)235-229-249(269-217-197-185-173-161-149-137-125-113-101-89-77-65-53-41-29-17-5)259(275-223-203-191-179-167-155-143-131-119-107-95-83-71-59-47-35-23-11)250(230-235)270-218-198-186-174-162-150-138-126-114-102-90-78-66-54-42-30-18-6/h205-212,225-232,261,264H,13-204,213-224H2,1-12H3/b253-237-,253-238-,254-239-,254-241-,255-240-,255-242-,256-243-,256-244-
• InChIKey: ZJFHGAZGKQJIIA-DYEDQTSOSA-N
• XLogP: 91.01
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 220
• Heavy Atoms: 276
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3836.57
LogP ≤ 5	91.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin (CID 139249949) is 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCCCOc1cc(-c2c3nc(c(-c4cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c4)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c4)c4nc(c(-c5cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin?

The InChIKey is ZJFHGAZGKQJIIA-DYEDQTSOSA-N. The full InChI is InChI=1S/C260H462N4O12/c1-13-25-37-49-61-73-85-97-109-121-133-145-157-169-181-193-213-265-245-225-233(226-246(266-214-194-182-170-158-146-134-122-110-98-86-74-62-50-38-26-14-2)257(245)273-221-201-189-177-165-153-141-129-117-105-93-81-69-57-45-33-21-9)253-237-205-207-239(261-237)254(234-227-247(267-215-195-183-171-159-147-135-123-111-99-87-75-63-51-39-27-15-3)258(274-222-202-190-178-166-154-142-130-118-106-94-82-70-58-46-34-22-10)248(228-234)268-216-196-184-172-160-148-136-124-112-100-88-76-64-52-40-28-16-4)241-209-211-243(263-241)256(236-231-251(271-219-199-187-175-163-151-139-127-115-103-91-79-67-55-43-31-19-7)260(276-224-204-192-180-168-156-144-132-120-108-96-84-72-60-48-36-24-12)252(232-236)272-220-200-188-176-164-152-140-128-116-104-92-80-68-56-44-32-20-8)244-212-210-242(264-244)255(240-208-206-238(253)262-240)235-229-249(269-217-197-185-173-161-149-137-125-113-101-89-77-65-53-41-29-17-5)259(275-223-203-191-179-167-155-143-131-119-107-95-83-71-59-47-35-23-11)250(230-235)270-218-198-186-174-162-150-138-126-114-102-90-78-66-54-42-30-18-6/h205-212,225-232,261,264H,13-204,213-224H2,1-12H3/b253-237-,253-238-,254-239-,254-241-,255-240-,255-242-,256-243-,256-244-.

What are the key properties of 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 3836.57 g/mol, XLogP of 91.01, 220 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 139249949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).