10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin

C54H54N4O10 — CID 90667471

IUPAC10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](c1c3nc(c(-c4ccccc4)c4ccc([nH]4)c([C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]5OC(C)(C)O[C@H]54)c4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)C=C3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C54H54N4O10/c1-51(2)61-43-41(59-49-47(45(43)63-51)65-53(5,6)67-49)39-33-23-19-29(55-33)37(27-15-11-9-12-16-27)31-21-25-35(57-31)40(42-44-46(64-52(3,4)62-44)48-50(60-42)68-54(7,8)66-48)36-26-22-32(58-36)38(28-17-13-10-14-18-28)30-20-24-34(39)56-30/h9-26,41-50,55-56H,1-8H3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+/t41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyCLPQNDJWNOLZTA-XOCPXQCXSA-N
MW919.04 g/mol
LogP10.13
Rot. Bonds4

About 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin

10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin (PubChem CID 90667471) has the molecular formula C54H54N4O10 and a molecular weight of 919.04 g/mol. Its IUPAC name is 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin
PubChem CID90667471
Molecular FormulaC54H54N4O10
Molecular Weight919.04 g/mol
Exact Mass918.38
IUPAC Name10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](c1c3nc(c(-c4ccccc4)c4ccc([nH]4)c([C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]5OC(C)(C)O[C@H]54)c4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)C=C3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C54H54N4O10/c1-51(2)61-43-41(59-49-47(45(43)63-51)65-53(5,6)67-49)39-33-23-19-29(55-33)37(27-15-11-9-12-16-27)31-21-25-35(57-31)40(42-44-46(64-52(3,4)62-44)48-50(60-42)68-54(7,8)66-48)36-26-22-32(58-36)38(28-17-13-10-14-18-28)30-20-24-34(39)56-30/h9-26,41-50,55-56H,1-8H3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+/t41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyCLPQNDJWNOLZTA-XOCPXQCXSA-N
XLogP10.13
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin?
The IUPAC name of 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin (CID 90667471) is 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin.
What is the SMILES notation for 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin?
The canonical SMILES for 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin is CC1(C)O[C@H]2[C@@H](O1)[C@@H](c1c3nc(c(-c4ccccc4)c4ccc([nH]4)c([C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]5OC(C)(C)O[C@H]54)c4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)C=C3)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin?
The InChIKey is CLPQNDJWNOLZTA-XOCPXQCXSA-N. The full InChI is InChI=1S/C54H54N4O10/c1-51(2)61-43-41(59-49-47(45(43)63-51)65-53(5,6)67-49)39-33-23-19-29(55-33)37(27-15-11-9-12-16-27)31-21-25-35(57-31)40(42-44-46(64-52(3,4)62-44)48-50(60-42)68-54(7,8)66-48)36-26-22-32(58-36)38(28-17-13-10-14-18-28)30-20-24-34(39)56-30/h9-26,41-50,55-56H,1-8H3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+/t41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1.
What are the key properties of 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin?
10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin has a molecular weight of 919.04 g/mol, XLogP of 10.13, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-diphenyl-5,15-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-21,22-dihydroporphyrin is sourced from PubChem (CID 90667471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).