(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene

C46H46O8 — CID 162978398

IUPAC(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
SMILESCOc1ccc(-c2cc(-c3cc(-c4ccc(OC)cc4)c4c5c(cc(OC)c(OC)c35)CC[C@@H]4OC)c3c(OC)c(OC)cc4c3c2[C@@H](OC)CC4)cc1
InChIInChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3/t35-,36-/m0/s1
InChIKeyGTCZXNMTRDTHBW-ZPGRZCPFSA-N
MW726.87 g/mol
LogP10.31
Rot. Bonds11

About (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene

(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene (PubChem CID 162978398) has the molecular formula C46H46O8 and a molecular weight of 726.87 g/mol. Its IUPAC name is (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene.

Molecular Properties

Compound Name(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
PubChem CID162978398
Molecular FormulaC46H46O8
Molecular Weight726.87 g/mol
Exact Mass726.32
IUPAC Name(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
SMILESCOc1ccc(-c2cc(-c3cc(-c4ccc(OC)cc4)c4c5c(cc(OC)c(OC)c35)CC[C@@H]4OC)c3c(OC)c(OC)cc4c3c2[C@@H](OC)CC4)cc1
InChIInChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3/t35-,36-/m0/s1
InChIKeyGTCZXNMTRDTHBW-ZPGRZCPFSA-N
XLogP10.31
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene?
The IUPAC name of (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene (CID 162978398) is (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene.
What is the SMILES notation for (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene?
The canonical SMILES for (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene is COc1ccc(-c2cc(-c3cc(-c4ccc(OC)cc4)c4c5c(cc(OC)c(OC)c35)CC[C@@H]4OC)c3c(OC)c(OC)cc4c3c2[C@@H](OC)CC4)cc1.
What is the InChIKey of (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene?
The InChIKey is GTCZXNMTRDTHBW-ZPGRZCPFSA-N. The full InChI is InChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3/t35-,36-/m0/s1.
What are the key properties of (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene?
(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene has a molecular weight of 726.87 g/mol, XLogP of 10.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene is sourced from PubChem (CID 162978398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).