1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione

C40H33NO4 — CID 164765359

IUPAC1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2oc3cc4oc5ccccc5c(=O)c4cc3c(=O)c12
InChIInChI=1S/C40H33NO4/c1-39(2,3)22-14-16-29-25(18-22)26-19-23(40(4,5)6)15-17-30(26)41(29)31-11-9-13-33-36(31)38(43)28-20-27-34(21-35(28)45-33)44-32-12-8-7-10-24(32)37(27)42/h7-21H,1-6H3
InChIKeyWGIZZFUIOPARKJ-UHFFFAOYSA-N
MW591.71 g/mol
LogP9.90
Rot. Bonds1

About 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione

1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione (PubChem CID 164765359) has the molecular formula C40H33NO4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione.

Molecular Properties

Compound Name1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
PubChem CID164765359
Molecular FormulaC40H33NO4
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC Name1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2oc3cc4oc5ccccc5c(=O)c4cc3c(=O)c12
InChIInChI=1S/C40H33NO4/c1-39(2,3)22-14-16-29-25(18-22)26-19-23(40(4,5)6)15-17-30(26)41(29)31-11-9-13-33-36(31)38(43)28-20-27-34(21-35(28)45-33)44-32-12-8-7-10-24(32)37(27)42/h7-21H,1-6H3
InChIKeyWGIZZFUIOPARKJ-UHFFFAOYSA-N
XLogP9.90
TPSA65.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-carbazol-9-yl-12,14-dioxochromeno[3,2-b]xanthene-8-carbonitrile
CID 164765308
4-(3,6-dipyridin-4-ylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765230
2,7-ditert-butylxanthen-9-one
CID 10859809
2,7-ditert-butyl-9-[2-(2-dibenzofuran-1-ylphenyl)phenyl]carbazole
CID 166037085
6-carbazol-9-yl-23-oxaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,24,26,28,31-pentadecaen-30-one
CID 134428388
3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole
CID 155617335
3-tert-butyl-8-carbazol-9-ylchromeno[3,2-b]xanthene-12,14-dione;8-carbazol-9-yl-12,14-dioxochromeno[3,2-b]xanthene-3-carbonitrile;8-carbazol-9-yl-3-(2,6-diphenylphenyl)chromeno[3,2-b]xanthene-12,14-dione;8-carbazol-9-yl-3-(trifluoromethyl)chromeno[3,2-b]xanthene-12,14-dione
CID 165053266
4-(3,6-ditert-butylcarbazol-9-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 177115147
2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one
CID 177106384
3-carbazol-9-yl-9-(8-carbazol-9-yldibenzofuran-1-yl)carbazole
CID 176831663
9-dibenzofuran-1-yl-3-iodocarbazole
CID 90291712
5-tert-butyl-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 129035048

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione?
The IUPAC name of 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione (CID 164765359) is 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione.
What is the SMILES notation for 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione?
The canonical SMILES for 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2oc3cc4oc5ccccc5c(=O)c4cc3c(=O)c12.
What is the InChIKey of 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione?
The InChIKey is WGIZZFUIOPARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO4/c1-39(2,3)22-14-16-29-25(18-22)26-19-23(40(4,5)6)15-17-30(26)41(29)31-11-9-13-33-36(31)38(43)28-20-27-34(21-35(28)45-33)44-32-12-8-7-10-24(32)37(27)42/h7-21H,1-6H3.
What are the key properties of 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione?
1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione has a molecular weight of 591.71 g/mol, XLogP of 9.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione is sourced from PubChem (CID 164765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).