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

C37H30O3 — CID 174520106

IUPACbis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
SMILESO=C(OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3
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
MW522.64 g/mol
LogP4.68
Rot. Bonds2

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 522.64 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 Weight522.64 g/mol
Exact Mass522.22
IUPAC Namebis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
SMILESO=C(OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3
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
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene
CID 174367216
1-hydroxy-4,5-dihydro-3H-chrysen-2-one
CID 174891362
4-(2,3,4,5-tetrahydrochrysen-1-yl)benzaldehyde
CID 175242525
4,5-dihydro-3H-chrysen-2-one
CID 174363316
2-(2-chloroanilino)-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]acetamide
CID 174283271
[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
CID 174326576
1-benzyl-4,5-dihydro-3H-chrysen-2-one
CID 174750449
bis(4,5-dihydrochrysen-1-yl) 1H-pentalene-2,2-dicarboxylate
CID 174740152
1,2-dihydropyridine;2,3,4,5-tetrahydrochrysene
CID 175274731
2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
CID 174814526
1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene
CID 174283510
8-chloro-1-ethyl-2,3,4,5-tetrahydrochrysene
CID 174546947

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 O=C(OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3)OC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3.
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 522.64 g/mol, XLogP of 4.68, 2 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).