Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate

C37H30O3 — CID 174520106

IUPACbis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
SMILESC1CC2=C3CC=C4C=CC=CC4=C3C=CC2=C(C1)OC(=O)OC5=C6C=CC7=C8C=CC=CC8=CCC7=C6CCC5
InChIInChI=1S/C37H30O3/c38-37(39-35-13-5-11-27-31-17-15-23-7-1-3-9-25(23)29(31)19-21-33(27)35)40-36-14-6-12-28-32-18-16-24-8-2-4-10-26(24)30(32)20-22-34(28)36/h1-4,7-10,15-16,19-22H,5-6,11-14,17-18H2
InChIKeyZZINGBBKPYEARN-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.60
Rot. Bonds4

About Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate

Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate (PubChem CID 174520106) has the molecular formula C37H30O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate.

Molecular Properties

Compound NameBis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
PubChem CID174520106
Molecular FormulaC37H30O3
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Namebis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
SMILESC1CC2=C3CC=C4C=CC=CC4=C3C=CC2=C(C1)OC(=O)OC5=C6C=CC7=C8C=CC=CC8=CCC7=C6CCC5
InChIInChI=1S/C37H30O3/c38-37(39-35-13-5-11-27-31-17-15-23-7-1-3-9-25(23)29(31)19-21-33(27)35)40-36-14-6-12-28-32-18-16-24-8-2-4-10-26(24)30(32)20-22-34(28)36/h1-4,7-10,15-16,19-22H,5-6,11-14,17-18H2
InChIKeyZZINGBBKPYEARN-UHFFFAOYSA-N
XLogP5.60
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity1590

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate?
The IUPAC name of Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate (CID 174520106) is bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate.
What is the SMILES notation for Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate?
The canonical SMILES for Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate is C1CC2=C3CC=C4C=CC=CC4=C3C=CC2=C(C1)OC(=O)OC5=C6C=CC7=C8C=CC=CC8=CCC7=C6CCC5.
What is the InChIKey of Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate?
The InChIKey is ZZINGBBKPYEARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O3/c38-37(39-35-13-5-11-27-31-17-15-23-7-1-3-9-25(23)29(31)19-21-33(27)35)40-36-14-6-12-28-32-18-16-24-8-2-4-10-26(24)30(32)20-22-34(28)36/h1-4,7-10,15-16,19-22H,5-6,11-14,17-18H2.
What are the key properties of Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate?
Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate has a molecular weight of 522.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate is sourced from PubChem (CID 174520106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).