quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone

C42H30N4O2 — CID 59800962

IUPACquinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone
SMILESCC1(C)c2cc(C(=O)c3cccc4nccnc34)ccc2-c2cc3c(cc21)-c1ccc(C(=O)c2cccc4nccnc24)cc1C3(C)C
InChIInChI=1S/C42H30N4O2/c1-41(2)31-19-23(39(47)27-7-5-9-35-37(27)45-17-15-43-35)11-13-25(31)29-22-34-30(21-33(29)41)26-14-12-24(20-32(26)42(34,3)4)40(48)28-8-6-10-36-38(28)46-18-16-44-36/h5-22H,1-4H3
InChIKeyPTFOSTCOPHNSJB-UHFFFAOYSA-N
MW622.73 g/mol
LogP8.65
Rot. Bonds4

About quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone

quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone (PubChem CID 59800962) has the molecular formula C42H30N4O2 and a molecular weight of 622.73 g/mol. Its IUPAC name is quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone.

Molecular Properties

Compound Namequinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone
PubChem CID59800962
Molecular FormulaC42H30N4O2
Molecular Weight622.73 g/mol
Exact Mass622.24
IUPAC Namequinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone
SMILESCC1(C)c2cc(C(=O)c3cccc4nccnc34)ccc2-c2cc3c(cc21)-c1ccc(C(=O)c2cccc4nccnc24)cc1C3(C)C
InChIInChI=1S/C42H30N4O2/c1-41(2)31-19-23(39(47)27-7-5-9-35-37(27)45-17-15-43-35)11-13-25(31)29-22-34-30(21-33(29)41)26-14-12-24(20-32(26)42(34,3)4)40(48)28-8-6-10-36-38(28)46-18-16-44-36/h5-22H,1-4H3
InChIKeyPTFOSTCOPHNSJB-UHFFFAOYSA-N
XLogP8.65
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone?
The IUPAC name of quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone (CID 59800962) is quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone.
What is the SMILES notation for quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone?
The canonical SMILES for quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone is CC1(C)c2cc(C(=O)c3cccc4nccnc34)ccc2-c2cc3c(cc21)-c1ccc(C(=O)c2cccc4nccnc24)cc1C3(C)C.
What is the InChIKey of quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone?
The InChIKey is PTFOSTCOPHNSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O2/c1-41(2)31-19-23(39(47)27-7-5-9-35-37(27)45-17-15-43-35)11-13-25(31)29-22-34-30(21-33(29)41)26-14-12-24(20-32(26)42(34,3)4)40(48)28-8-6-10-36-38(28)46-18-16-44-36/h5-22H,1-4H3.
What are the key properties of quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone?
quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone has a molecular weight of 622.73 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinoxalin-5-yl-[6,6,12,12-tetramethyl-2-(quinoxaline-5-carbonyl)indeno[1,2-b]fluoren-8-yl]methanone is sourced from PubChem (CID 59800962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).